CID 7131857

2-(4-benzyl-5-sulfanyl-4h-1,2,4-triazol-3-yl)acetic acid

Structural Information

Molecular Formula
C11H11N3O2S
SMILES
C1=CC=C(C=C1)CN2C(=NNC2=S)CC(=O)O
InChI
InChI=1S/C11H11N3O2S/c15-10(16)6-9-12-13-11(17)14(9)7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,13,17)(H,15,16)
InChIKey
IWYFNJQFRWABIB-UHFFFAOYSA-N
Compound name
2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

249.0572 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.064476 153.7
[M+Na]+ 272.046418 163.3
[M-H]- 248.049924 154.8
[M+NH4]+ 267.091023 168.0
[M+K]+ 288.020358 157.6
[M+H-H2O]+ 232.054460 146.2
[M+HCOO]- 294.055401 167.8
[M+CH3COO]- 308.071051 185.5
[M+Na-2H]- 270.031866 154.0
[M]+ 249.05665142 154.3
[M]- 249.05774858 154.3
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

No patent data available for this compound.