CID 84618245

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

Structural Information

Molecular Formula
C7H10N2O2S
SMILES
CCSC1=C(C=NN1C)C(=O)O
InChI
InChI=1S/C7H10N2O2S/c1-3-12-6-5(7(10)11)4-8-9(6)2/h4H,3H2,1-2H3,(H,10,11)
InChIKey
GYFWQMGRHVXTIL-UHFFFAOYSA-N
Compound name
5-ethylsulfanyl-1-methylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

186.0463 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.05358 137.9
[M+Na]+ 209.03552 147.8
[M-H]- 185.03902 138.5
[M+NH4]+ 204.08012 157.2
[M+K]+ 225.00946 145.5
[M+H-H2O]+ 169.04356 131.9
[M+HCOO]- 231.04450 154.1
[M+CH3COO]- 245.06015 178.2
[M+Na-2H]- 207.02097 138.2
[M]+ 186.04575 141.5
[M]- 186.04685 141.5
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

No patent data available for this compound.