CID 71757611

4-(carboxymethoxy)-1-phenyl-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C12H10N2O5
SMILES
C1=CC=C(C=C1)N2C=C(C(=N2)C(=O)O)OCC(=O)O
InChI
InChI=1S/C12H10N2O5/c15-10(16)7-19-9-6-14(13-11(9)12(17)18)8-4-2-1-3-5-8/h1-6H,7H2,(H,15,16)(H,17,18)
InChIKey
WYBCLGBJJXQTPA-UHFFFAOYSA-N
Compound name
4-(carboxymethoxy)-1-phenylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.05896 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.066236 154.2
[M+Na]+ 285.048178 161.8
[M-H]- 261.051684 156.3
[M+NH4]+ 280.092783 168.0
[M+K]+ 301.022118 159.4
[M+H-H2O]+ 245.056220 146.2
[M+HCOO]- 307.057161 173.7
[M+CH3COO]- 321.072811 189.2
[M+Na-2H]- 283.033626 156.3
[M]+ 262.05841142 155.8
[M]- 262.05950858 155.8
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.