PubChemLite - 539808-26-9 (C26H24Cl2N4OS)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)N(C3=CC=CC=C3)C(C)C)C4=C(C=C(C=C4)Cl)Cl

InChI

InChI=1S/C26H24Cl2N4OS/c1-17(2)31(20-7-5-4-6-8-20)24(33)16-34-26-30-29-25(22-14-11-19(27)15-23(22)28)32(26)21-12-9-18(3)10-13-21/h4-15,17H,16H2,1-3H3

InChIKey

LUELQQIRLVOSPH-UHFFFAOYSA-N

Compound name

2-[[5-(2,4-dichlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide

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]+	511.11208	218.5
[M+Na]+	533.09402	226.8
[M-H]-	509.09752	228.5
[M+NH4]+	528.13862	224.9
[M+K]+	549.06796	218.7
[M+H-H2O]+	493.10206	207.5
[M+HCOO]-	555.10300	223.5
[M+CH3COO]-	569.11865	226.0
[M+Na-2H]-	531.07947	213.5
[M]+	510.10425	226.7
[M]-	510.10535	226.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.11208

218.5

[M+Na]+

533.09402

226.8

[M-H]-

509.09752

228.5

[M+NH4]+

528.13862

224.9

[M+K]+

549.06796

218.7

[M+H-H2O]+

493.10206

207.5

[M+HCOO]-

555.10300

223.5

[M+CH3COO]-

569.11865

226.0

[M+Na-2H]-

531.07947

213.5

[M]+

510.10425

226.7

[M]-

510.10535

226.7

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

539808-26-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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