CID 5020010

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

Structural Information

Molecular Formula
C14H15N3O2S
SMILES
C1CC1C2=NN=C(N2CC3=CC=CC=C3)SCC(=O)O
InChI
InChI=1S/C14H15N3O2S/c18-12(19)9-20-14-16-15-13(11-6-7-11)17(14)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,18,19)
InChIKey
WKPKUAGYCXDNLS-UHFFFAOYSA-N
Compound name
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.0885 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.09578 168.9
[M+Na]+ 312.07772 182.3
[M+NH4]+ 307.12232 176.3
[M+K]+ 328.05166 177.2
[M-H]- 288.08122 178.1
[M+Na-2H]- 310.06317 177.4
[M]+ 289.08795 174.8
[M]- 289.08905 174.8
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.