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]+ 250.06448 153.7
[M+Na]+ 272.04642 163.3
[M-H]- 248.04992 154.8
[M+NH4]+ 267.09102 168.0
[M+K]+ 288.02036 157.6
[M+H-H2O]+ 232.05446 146.2
[M+HCOO]- 294.05540 167.8
[M+CH3COO]- 308.07105 185.5
[M+Na-2H]- 270.03187 154.0
[M]+ 249.05665 154.3
[M]- 249.05775 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.