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

19
Patents

172.03065 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.03793 133.4
[M+Na]+ 195.01987 143.8
[M-H]- 171.02337 134.2
[M+NH4]+ 190.06447 153.3
[M+K]+ 210.99381 141.7
[M+H-H2O]+ 155.02791 127.7
[M+HCOO]- 217.02885 150.0
[M+CH3COO]- 231.04450 175.2
[M+Na-2H]- 193.00532 134.2
[M]+ 172.03010 136.7
[M]- 172.03120 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