CID 1995728

618415-29-5

Structural Information

Molecular Formula
C18H18BrN5OS
SMILES
CCN1C(=NN=C1SCC(=O)NC2=C(C=C(C=C2)C)Br)C3=CC=CC=N3
InChI
InChI=1S/C18H18BrN5OS/c1-3-24-17(15-6-4-5-9-20-15)22-23-18(24)26-11-16(25)21-14-8-7-12(2)10-13(14)19/h4-10H,3,11H2,1-2H3,(H,21,25)
InChIKey
VOFOYCGHQUZBRH-UHFFFAOYSA-N
Compound name
N-(2-bromo-4-methylphenyl)-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

431.04153 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.04881 181.0
[M+Na]+ 454.03075 193.4
[M-H]- 430.03425 189.2
[M+NH4]+ 449.07535 192.4
[M+K]+ 470.00469 179.2
[M+H-H2O]+ 414.03879 178.2
[M+HCOO]- 476.03973 195.0
[M+CH3COO]- 490.05538 192.8
[M+Na-2H]- 452.01620 183.1
[M]+ 431.04098 203.5
[M]- 431.04208 203.5
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.