CID 16227340

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

Structural Information

Molecular Formula
C7H9N3O2S
SMILES
C1CC1N2C=NN=C2SCC(=O)O
InChI
InChI=1S/C7H9N3O2S/c11-6(12)3-13-7-9-8-4-10(7)5-1-2-5/h4-5H,1-3H2,(H,11,12)
InChIKey
XRDJLJMMLZFVCM-UHFFFAOYSA-N
Compound name
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

199.04155 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.048826 144.6
[M+Na]+ 222.030768 155.4
[M-H]- 198.034274 147.3
[M+NH4]+ 217.075373 156.8
[M+K]+ 238.004708 151.0
[M+H-H2O]+ 182.038810 137.1
[M+HCOO]- 244.039751 160.3
[M+CH3COO]- 258.055401 181.9
[M+Na-2H]- 220.016216 145.5
[M]+ 199.04100142 149.1
[M]- 199.04209858 149.1
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.