CID 1890793

618879-89-3

Structural Information

Molecular Formula
C17H15BrN4OS2
SMILES
C=CCN1C(=NN=C1SCC(=O)NC2=CC=CC=C2Br)C3=CC=CS3
InChI
InChI=1S/C17H15BrN4OS2/c1-2-9-22-16(14-8-5-10-24-14)20-21-17(22)25-11-15(23)19-13-7-4-3-6-12(13)18/h2-8,10H,1,9,11H2,(H,19,23)
InChIKey
DOZRVFUFLHXWDM-UHFFFAOYSA-N
Compound name
N-(2-bromophenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.98706 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.99434 173.9
[M+Na]+ 456.97628 188.6
[M-H]- 432.97978 184.2
[M+NH4]+ 452.02088 189.0
[M+K]+ 472.95022 174.0
[M+H-H2O]+ 416.98432 173.5
[M+HCOO]- 478.98526 187.4
[M+CH3COO]- 493.00091 187.3
[M+Na-2H]- 454.96173 174.5
[M]+ 433.98651 197.9
[M]- 433.98761 197.9
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.