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

18
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 136.3
[M+Na]+ 195.01987 146.7
[M+NH4]+ 190.06447 143.4
[M+K]+ 210.99381 142.4
[M-H]- 171.02337 135.5
[M+Na-2H]- 193.00532 139.4
[M]+ 172.03010 137.7
[M]- 172.03120 137.7
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