CID 12888471

4-methyl-5-sulfanyl-4h-1,2,4-triazole-3-carboxylic acid

Structural Information

Molecular Formula
C4H5N3O2S
SMILES
CN1C(=NNC1=S)C(=O)O
InChI
InChI=1S/C4H5N3O2S/c1-7-2(3(8)9)5-6-4(7)10/h1H3,(H,6,10)(H,8,9)
InChIKey
OGNFNMAKJUDARY-UHFFFAOYSA-N
Compound name
4-methyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

159.01025 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.01753 132.4
[M+Na]+ 181.99947 142.4
[M+NH4]+ 177.04407 138.3
[M+K]+ 197.97341 139.0
[M-H]- 158.00297 130.0
[M+Na-2H]- 179.98492 134.6
[M]+ 159.00970 133.1
[M]- 159.01080 133.1
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

patents stripe