CID 75488643

1-methyl-5-(methylsulfanyl)-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C6H8N2O2S
SMILES
CN1C(=C(C=N1)C(=O)O)SC
InChI
InChI=1S/C6H8N2O2S/c1-8-5(11-2)4(3-7-8)6(9)10/h3H,1-2H3,(H,9,10)
InChIKey
LRJYTVGIPZEDAY-UHFFFAOYSA-N
Compound name
1-methyl-5-methylsulfanylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

172.03065 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.037926 133.4
[M+Na]+ 195.019868 143.8
[M-H]- 171.023374 134.2
[M+NH4]+ 190.064473 153.3
[M+K]+ 210.993808 141.7
[M+H-H2O]+ 155.027910 127.7
[M+HCOO]- 217.028851 150.0
[M+CH3COO]- 231.044501 175.2
[M+Na-2H]- 193.005316 134.2
[M]+ 172.03010142 136.7
[M]- 172.03119858 136.7
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