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 139.6
[M+Na]+ 221.05328 148.6
[M-H]- 197.05678 139.9
[M+NH4]+ 216.09788 157.5
[M+K]+ 237.02722 148.0
[M+H-H2O]+ 181.06132 133.1
[M+HCOO]- 243.06226 160.4
[M+CH3COO]- 257.07791 181.0
[M+Na-2H]- 219.03873 141.8
[M]+ 198.06351 142.7
[M]- 198.06461 142.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe