CID 3799174

578744-30-6

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
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 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

literature stripe

Patent stripe

patents stripe