CID 1156937

482639-70-3

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

431.04153 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.04881 184.9
[M+Na]+ 454.03075 189.2
[M+NH4]+ 449.07535 187.7
[M+K]+ 470.00469 188.2
[M-H]- 430.03425 187.2
[M+Na-2H]- 452.01620 189.6
[M]+ 431.04098 185.3
[M]- 431.04208 185.3
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

patents stripe