CID 1416914

477329-79-6

Structural Information

Molecular Formula
C22H17BrClN5OS
SMILES
CC1=C(C=CC=C1Cl)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CC=NC=C4
InChI
InChI=1S/C22H17BrClN5OS/c1-14-18(24)3-2-4-19(14)26-20(30)13-31-22-28-27-21(15-9-11-25-12-10-15)29(22)17-7-5-16(23)6-8-17/h2-12H,13H2,1H3,(H,26,30)
InChIKey
STSOZVPBECFBGT-UHFFFAOYSA-N
Compound name
2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)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 202.9
[M+Na]+ 535.99178 210.1
[M+NH4]+ 531.03638 206.4
[M+K]+ 551.96572 207.1
[M-H]- 511.99528 207.7
[M+Na-2H]- 533.97723 209.9
[M]+ 513.00201 204.9
[M]- 513.00311 204.9
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.