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]+ 200.04883 144.6
[M+Na]+ 222.03077 155.4
[M-H]- 198.03427 147.3
[M+NH4]+ 217.07537 156.8
[M+K]+ 238.00471 151.0
[M+H-H2O]+ 182.03881 137.1
[M+HCOO]- 244.03975 160.3
[M+CH3COO]- 258.05540 181.9
[M+Na-2H]- 220.01622 145.5
[M]+ 199.04100 149.1
[M]- 199.04210 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.