CID 860468

497174-93-3

Structural Information

Molecular Formula
C9H9N3O2S2
SMILES
CN1C(=NN=C1SCC(=O)O)C2=CC=CS2
InChI
InChI=1S/C9H9N3O2S2/c1-12-8(6-3-2-4-15-6)10-11-9(12)16-5-7(13)14/h2-4H,5H2,1H3,(H,13,14)
InChIKey
PMGRDLPMNWUUHO-UHFFFAOYSA-N
Compound name
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.01363 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.02091 151.8
[M+Na]+ 278.00285 164.2
[M-H]- 254.00635 155.4
[M+NH4]+ 273.04745 169.3
[M+K]+ 293.97679 159.9
[M+H-H2O]+ 238.01089 145.9
[M+HCOO]- 300.01183 165.0
[M+CH3COO]- 314.02748 164.7
[M+Na-2H]- 275.98830 149.7
[M]+ 255.01308 157.8
[M]- 255.01418 157.8
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.