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

41
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 129.4
[M+Na]+ 181.99947 140.5
[M-H]- 158.00297 127.7
[M+NH4]+ 177.04407 147.6
[M+K]+ 197.97341 137.2
[M+H-H2O]+ 142.00751 123.5
[M+HCOO]- 204.00845 144.0
[M+CH3COO]- 218.02410 168.9
[M+Na-2H]- 179.98492 130.4
[M]+ 159.00970 129.8
[M]- 159.01080 129.8
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

patents stripe