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]+ 187.053576 137.9
[M+Na]+ 209.035518 147.8
[M-H]- 185.039024 138.5
[M+NH4]+ 204.080123 157.2
[M+K]+ 225.009458 145.5
[M+H-H2O]+ 169.043560 131.9
[M+HCOO]- 231.044501 154.1
[M+CH3COO]- 245.060151 178.2
[M+Na-2H]- 207.020966 138.2
[M]+ 186.04575142 141.5
[M]- 186.04684858 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.