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 166.0
[M+Na]+ 312.07772 176.0
[M-H]- 288.08122 171.4
[M+NH4]+ 307.12232 174.6
[M+K]+ 328.05166 169.7
[M+H-H2O]+ 272.08576 157.6
[M+HCOO]- 334.08670 181.4
[M+CH3COO]- 348.10235 176.4
[M+Na-2H]- 310.06317 165.6
[M]+ 289.08795 170.9
[M]- 289.08905 170.9
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.