CID 671237

5-(ethoxycarbonyl)-1-methyl-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C8H10N2O4
SMILES
CCOC(=O)C1=CC(=NN1C)C(=O)O
InChI
InChI=1S/C8H10N2O4/c1-3-14-8(13)6-4-5(7(11)12)9-10(6)2/h4H,3H2,1-2H3,(H,11,12)
InChIKey
JLSQQJCFVRBJAS-UHFFFAOYSA-N
Compound name
5-ethoxycarbonyl-1-methylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

19
Patents

198.06406 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.07134 141.9
[M+Na]+ 221.05328 151.2
[M+NH4]+ 216.09788 146.8
[M+K]+ 237.02722 150.5
[M-H]- 197.05678 139.2
[M+Na-2H]- 219.03873 144.1
[M]+ 198.06351 141.9
[M]- 198.06461 141.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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