CID 1888933

763107-11-5

Structural Information

Molecular Formula
C21H15BrClN5OS
SMILES
C1=CC(=CN=C1)C2=NN=C(N2C3=CC=C(C=C3)Br)SCC(=O)NC4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H15BrClN5OS/c22-15-3-9-18(10-4-15)28-20(14-2-1-11-24-12-14)26-27-21(28)30-13-19(29)25-17-7-5-16(23)6-8-17/h1-12H,13H2,(H,25,29)
InChIKey
MYASBDPFQJXVTQ-UHFFFAOYSA-N
Compound name
2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-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 192.8
[M+Na]+ 521.97612 205.5
[M-H]- 497.97962 203.6
[M+NH4]+ 517.02072 201.8
[M+K]+ 537.95006 190.0
[M+H-H2O]+ 481.98416 189.7
[M+HCOO]- 543.98510 202.6
[M+CH3COO]- 558.00075 203.8
[M+Na-2H]- 519.96157 195.5
[M]+ 498.98635 215.6
[M]- 498.98745 215.6
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.