CID 5020010

852400-25-0

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]+ 290.095776 166.0
[M+Na]+ 312.077718 176.0
[M-H]- 288.081224 171.4
[M+NH4]+ 307.122323 174.6
[M+K]+ 328.051658 169.7
[M+H-H2O]+ 272.085760 157.6
[M+HCOO]- 334.086701 181.4
[M+CH3COO]- 348.102351 176.4
[M+Na-2H]- 310.063166 165.6
[M]+ 289.08795142 170.9
[M]- 289.08904858 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.