CID 1891905

618412-24-1

Structural Information

Molecular Formula
C17H17BrN4OS2
SMILES
CCN1C(=NN=C1SCC(=O)NC2=C(C=C(C=C2)Br)C)C3=CC=CS3
InChI
InChI=1S/C17H17BrN4OS2/c1-3-22-16(14-5-4-8-24-14)20-21-17(22)25-10-15(23)19-13-7-6-12(18)9-11(13)2/h4-9H,3,10H2,1-2H3,(H,19,23)
InChIKey
IAELTTWQMMJOGJ-UHFFFAOYSA-N
Compound name
N-(4-bromo-2-methylphenyl)-2-[(4-ethyl-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

436.00272 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.01000 174.4
[M+Na]+ 458.99194 189.5
[M-H]- 434.99544 185.0
[M+NH4]+ 454.03654 189.8
[M+K]+ 474.96588 175.4
[M+H-H2O]+ 418.99998 174.1
[M+HCOO]- 481.00092 187.6
[M+CH3COO]- 495.01657 188.1
[M+Na-2H]- 456.97739 174.5
[M]+ 436.00217 199.4
[M]- 436.00327 199.4
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.