CID 1544120

476484-08-9

Structural Information

Molecular Formula
C22H17Cl2N5OS
SMILES
CC1=C(C=C(C=C1)Cl)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Cl)C4=CC=NC=C4
InChI
InChI=1S/C22H17Cl2N5OS/c1-14-2-3-17(24)12-19(14)26-20(30)13-31-22-28-27-21(15-8-10-25-11-9-15)29(22)18-6-4-16(23)5-7-18/h2-12H,13H2,1H3,(H,26,30)
InChIKey
WZXXINQFOCCUHN-UHFFFAOYSA-N
Compound name
N-(5-chloro-2-methylphenyl)-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.0531 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.06038 206.0
[M+Na]+ 492.04232 216.4
[M-H]- 468.04582 213.7
[M+NH4]+ 487.08692 212.2
[M+K]+ 508.01626 206.9
[M+H-H2O]+ 452.05036 194.8
[M+HCOO]- 514.05130 211.4
[M+CH3COO]- 528.06695 214.0
[M+Na-2H]- 490.02777 204.2
[M]+ 469.05255 212.2
[M]- 469.05365 212.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.