CID 1997465

587013-88-5

Structural Information

Molecular Formula
C18H17BrN4OS2
SMILES
CC1=CC(=C(C=C1)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CS3)Br
InChI
InChI=1S/C18H17BrN4OS2/c1-3-8-23-17(15-5-4-9-25-15)21-22-18(23)26-11-16(24)20-14-7-6-12(2)10-13(14)19/h3-7,9-10H,1,8,11H2,2H3,(H,20,24)
InChIKey
VDDVRYQRTMOOFM-UHFFFAOYSA-N
Compound name
N-(2-bromo-4-methylphenyl)-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

448.00272 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.01000 178.2
[M+Na]+ 470.99194 193.2
[M-H]- 446.99544 188.7
[M+NH4]+ 466.03654 193.1
[M+K]+ 486.96588 178.3
[M+H-H2O]+ 430.99998 177.8
[M+HCOO]- 493.00092 191.3
[M+CH3COO]- 507.01657 191.5
[M+Na-2H]- 468.97739 177.8
[M]+ 448.00217 202.9
[M]- 448.00327 202.9
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.