CID 1544110

476483-89-3

Structural Information

Molecular Formula
C22H17BrClN5OS
SMILES
CC1=C(C=CC(=C1)Br)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Cl)C4=CC=NC=C4
InChI
InChI=1S/C22H17BrClN5OS/c1-14-12-16(23)2-7-19(14)26-20(30)13-31-22-28-27-21(15-8-10-25-11-9-15)29(22)18-5-3-17(24)4-6-18/h2-12H,13H2,1H3,(H,26,30)
InChIKey
CHVXWLLAEPBLOM-UHFFFAOYSA-N
Compound name
N-(4-bromo-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

513.00256 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.00984 197.9
[M+Na]+ 535.99178 210.9
[M-H]- 511.99528 208.8
[M+NH4]+ 531.03638 206.5
[M+K]+ 551.96572 195.2
[M+H-H2O]+ 495.99982 194.6
[M+HCOO]- 558.00076 207.2
[M+CH3COO]- 572.01641 208.7
[M+Na-2H]- 533.97723 199.4
[M]+ 513.00201 221.3
[M]- 513.00311 221.3
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.