CID 1387239

477331-19-4

Structural Information

Molecular Formula
C21H15BrClN5OS
SMILES
C1=CC(=CC(=C1)Cl)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CC=NC=C4
InChI
InChI=1S/C21H15BrClN5OS/c22-15-4-6-18(7-5-15)28-20(14-8-10-24-11-9-14)26-27-21(28)30-13-19(29)25-17-3-1-2-16(23)12-17/h1-12H,13H2,(H,25,29)
InChIKey
NAIRCDMIYPROAI-UHFFFAOYSA-N
Compound name
2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.9869 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.99418 197.9
[M+Na]+ 521.97612 205.0
[M+NH4]+ 517.02072 201.5
[M+K]+ 537.95006 202.1
[M-H]- 497.97962 202.7
[M+Na-2H]- 519.96157 205.4
[M]+ 498.98635 199.9
[M]- 498.98745 199.9
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.