CID 50989144

3-(methoxycarbonyl)-1-phenyl-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C12H10N2O4
SMILES
COC(=O)C1=NN(C(=C1)C(=O)O)C2=CC=CC=C2
InChI
InChI=1S/C12H10N2O4/c1-18-12(17)9-7-10(11(15)16)14(13-9)8-5-3-2-4-6-8/h2-7H,1H3,(H,15,16)
InChIKey
SLJTZTNLUWMGGP-UHFFFAOYSA-N
Compound name
5-methoxycarbonyl-2-phenylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.06406 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.07134 151.4
[M+Na]+ 269.05328 159.9
[M-H]- 245.05678 155.0
[M+NH4]+ 264.09788 166.9
[M+K]+ 285.02722 157.7
[M+H-H2O]+ 229.06132 143.5
[M+HCOO]- 291.06226 172.4
[M+CH3COO]- 305.07791 188.7
[M+Na-2H]- 267.03873 153.9
[M]+ 246.06351 153.5
[M]- 246.06461 153.5
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.