PubChemLite - 332947-98-5 (C26H25ClN4OS)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C=C(C=C3C)C)C)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C26H25ClN4OS/c1-16-5-11-22(12-6-16)31-25(20-7-9-21(27)10-8-20)29-30-26(31)33-15-23(32)28-24-18(3)13-17(2)14-19(24)4/h5-14H,15H2,1-4H3,(H,28,32)

InChIKey

VKSQRAVIPHMFMY-UHFFFAOYSA-N

Compound name

2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide

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]+	477.15105	216.9
[M+Na]+	499.13299	227.1
[M-H]-	475.13649	226.9
[M+NH4]+	494.17759	224.2
[M+K]+	515.10693	217.5
[M+H-H2O]+	459.14103	206.0
[M+HCOO]-	521.14197	227.4
[M+CH3COO]-	535.15762	225.3
[M+Na-2H]-	497.11844	212.3
[M]+	476.14322	223.8
[M]-	476.14432	223.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.15105

216.9

[M+Na]+

499.13299

227.1

[M-H]-

475.13649

226.9

[M+NH4]+

494.17759

224.2

[M+K]+

515.10693

217.5

[M+H-H2O]+

459.14103

206.0

[M+HCOO]-

521.14197

227.4

[M+CH3COO]-

535.15762

225.3

[M+Na-2H]-

497.11844

212.3

[M]+

476.14322

223.8

[M]-

476.14432

223.8

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

332947-98-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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