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]+ 263.06624 154.2
[M+Na]+ 285.04818 161.8
[M-H]- 261.05168 156.3
[M+NH4]+ 280.09278 168.0
[M+K]+ 301.02212 159.4
[M+H-H2O]+ 245.05622 146.2
[M+HCOO]- 307.05716 173.7
[M+CH3COO]- 321.07281 189.2
[M+Na-2H]- 283.03363 156.3
[M]+ 262.05841 155.8
[M]- 262.05951 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.