CID 3789176

618880-27-6

Structural Information

Molecular Formula
C18H16BrN5OS
SMILES
C=CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)Br)C3=CC=CC=N3
InChI
InChI=1S/C18H16BrN5OS/c1-2-11-24-17(15-5-3-4-10-20-15)22-23-18(24)26-12-16(25)21-14-8-6-13(19)7-9-14/h2-10H,1,11-12H2,(H,21,25)
InChIKey
HWTGQQKGDCFLAD-UHFFFAOYSA-N
Compound name
N-(4-bromophenyl)-2-[(4-prop-2-enyl-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

429.02588 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.03316 179.7
[M+Na]+ 452.01510 191.6
[M-H]- 428.01860 187.6
[M+NH4]+ 447.05970 190.8
[M+K]+ 467.98904 176.9
[M+H-H2O]+ 412.02314 176.8
[M+HCOO]- 474.02408 193.9
[M+CH3COO]- 488.03973 191.3
[M+Na-2H]- 450.00055 182.5
[M]+ 429.02533 201.1
[M]- 429.02643 201.1
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.