CID 1891665

618415-47-7

Structural Information

Molecular Formula
C17H16BrN5OS
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC(=CC=C2)Br)C3=CC=CC=N3
InChI
InChI=1S/C17H16BrN5OS/c1-2-23-16(14-8-3-4-9-19-14)21-22-17(23)25-11-15(24)20-13-7-5-6-12(18)10-13/h3-10H,2,11H2,1H3,(H,20,24)
InChIKey
NMVBWUOQYKIJDG-UHFFFAOYSA-N
Compound name
N-(3-bromophenyl)-2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.02588 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.033156 176.1
[M+Na]+ 440.015098 188.2
[M-H]- 416.018604 184.2
[M+NH4]+ 435.059703 187.8
[M+K]+ 455.989038 174.3
[M+H-H2O]+ 400.023140 173.4
[M+HCOO]- 462.024081 190.5
[M+CH3COO]- 476.039731 188.1
[M+Na-2H]- 438.000546 179.4
[M]+ 417.02533142 198.0
[M]- 417.02642858 198.0
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.