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
3-methoxycarbonyl-1-phenylpyrazole-5-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]+ 247.071336 151.4
[M+Na]+ 269.053278 159.9
[M-H]- 245.056784 155.0
[M+NH4]+ 264.097883 166.9
[M+K]+ 285.027218 157.7
[M+H-H2O]+ 229.061320 143.5
[M+HCOO]- 291.062261 172.4
[M+CH3COO]- 305.077911 188.7
[M+Na-2H]- 267.038726 153.9
[M]+ 246.06351142 153.5
[M]- 246.06460858 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.