PubChemLite - Benzenamine, 4-[5-[[(2,4-dichlorophenyl)methyl]thio]-4-(2-propenyl)-4h-1,2,4-triazol-3-yl]-n-[(1e)-(4-fluorophenyl)methylene]- (C25H19Cl2FN4S)

Structural Information

Molecular Formula

SMILES

C=CCN1C(=NN=C1SCC2=C(C=C(C=C2)Cl)Cl)C3=CC=C(C=C3)N=CC4=CC=C(C=C4)F

InChI

InChI=1S/C25H19Cl2FN4S/c1-2-13-32-24(30-31-25(32)33-16-19-5-8-20(26)14-23(19)27)18-6-11-22(12-7-18)29-15-17-3-9-21(28)10-4-17/h2-12,14-15H,1,13,16H2

InChIKey

IXCZYORETBQXDZ-UHFFFAOYSA-N

Compound name

N-[4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]phenyl]-1-(4-fluorophenyl)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]+	497.07643	217.9
[M+Na]+	519.05837	229.3
[M-H]-	495.06187	226.3
[M+NH4]+	514.10297	225.3
[M+K]+	535.03231	217.7
[M+H-H2O]+	479.06641	205.3
[M+HCOO]-	541.06735	224.9
[M+CH3COO]-	555.08300	225.8
[M+Na-2H]-	517.04382	213.9
[M]+	496.06860	224.4
[M]-	496.06970	224.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.07643

217.9

[M+Na]+

519.05837

229.3

[M-H]-

495.06187

226.3

[M+NH4]+

514.10297

225.3

[M+K]+

535.03231

217.7

[M+H-H2O]+

479.06641

205.3

[M+HCOO]-

541.06735

224.9

[M+CH3COO]-

555.08300

225.8

[M+Na-2H]-

517.04382

213.9

[M]+

496.06860

224.4

[M]-

496.06970

224.4

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-(2-propenyl)-4h-1,2,4-triazol-3-yl]-n-[(1e)-(4-fluorophenyl)methylene]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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