CID 21597229

198135-11-4

Structural Information

Molecular Formula
C7H8N2O4
SMILES
CC1=C(C(=NN1)C(=O)O)C(=O)OC
InChI
InChI=1S/C7H8N2O4/c1-3-4(7(12)13-2)5(6(10)11)9-8-3/h1-2H3,(H,8,9)(H,10,11)
InChIKey
NGRRYHBWFLFQBW-UHFFFAOYSA-N
Compound name
4-methoxycarbonyl-5-methyl-1H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

184.0484 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.05568 136.0
[M+Na]+ 207.03762 145.0
[M-H]- 183.04112 135.1
[M+NH4]+ 202.08222 153.7
[M+K]+ 223.01156 143.7
[M+H-H2O]+ 167.04566 129.9
[M+HCOO]- 229.04660 155.6
[M+CH3COO]- 243.06225 175.5
[M+Na-2H]- 205.02307 138.2
[M]+ 184.04785 136.9
[M]- 184.04895 136.9
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.