CID 12998975

54866-86-3

Structural Information

Molecular Formula
C6H6N2O4
SMILES
COC(=O)C1=CC(=NN1)C(=O)O
InChI
InChI=1S/C6H6N2O4/c1-12-6(11)4-2-3(5(9)10)7-8-4/h2H,1H3,(H,7,8)(H,9,10)
InChIKey
VZUHHVCEVDUQHQ-UHFFFAOYSA-N
Compound name
5-methoxycarbonyl-1H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

170.03276 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.040036 132.0
[M+Na]+ 193.021978 140.4
[M-H]- 169.025484 130.8
[M+NH4]+ 188.066583 149.9
[M+K]+ 208.995918 139.4
[M+H-H2O]+ 153.030020 125.6
[M+HCOO]- 215.030961 151.9
[M+CH3COO]- 229.046611 171.3
[M+Na-2H]- 191.007426 135.3
[M]+ 170.03221142 132.1
[M]- 170.03330858 132.1
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

patents stripe