PubChemLite - Benzenamine, 4-[5-[[(2,4-dichlorophenyl)methyl]thio]-4-phenyl-4h-1,2,4-triazol-3-yl]-n-[(1e)-(5-nitro-2-furanyl)methylene]- (C26H17Cl2N5O3S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)N2C(=NN=C2SCC3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)N=CC5=CC=C(O5)[N+](=O)[O-]

InChI

InChI=1S/C26H17Cl2N5O3S/c27-19-9-6-18(23(28)14-19)16-37-26-31-30-25(32(26)21-4-2-1-3-5-21)17-7-10-20(11-8-17)29-15-22-12-13-24(36-22)33(34)35/h1-15H,16H2

InChIKey

FXQQMFFGIGWDBP-UHFFFAOYSA-N

Compound name

N-[4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]-1-(5-nitrofuran-2-yl)methanimine

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	550.05018	233.2
[M+Na]+	572.03212	241.5
[M-H]-	548.03562	247.4
[M+NH4]+	567.07672	236.9
[M+K]+	588.00606	230.3
[M+H-H2O]+	532.04016	225.8
[M+HCOO]-	594.04110	243.7
[M+CH3COO]-	608.05675	239.8
[M+Na-2H]-	570.01757	232.2
[M]+	549.04235	240.8
[M]-	549.04345	240.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.05018

233.2

[M+Na]+

572.03212

241.5

[M-H]-

548.03562

247.4

[M+NH4]+

567.07672

236.9

[M+K]+

588.00606

230.3

[M+H-H2O]+

532.04016

225.8

[M+HCOO]-

594.04110

243.7

[M+CH3COO]-

608.05675

239.8

[M+Na-2H]-

570.01757

232.2

[M]+

549.04235

240.8

[M]-

549.04345

240.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Benzenamine, 4-[5-[[(2,4-dichlorophenyl)methyl]thio]-4-phenyl-4h-1,2,4-triazol-3-yl]-n-[(1e)-(5-nitro-2-furanyl)methylene]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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