CID 138989260

2137685-87-9

Structural Information

Molecular Formula
C12H10N2O3
SMILES
CC1=NN(C=C1C(=O)O)C2=CC=C(C=C2)C=O
InChI
InChI=1S/C12H10N2O3/c1-8-11(12(16)17)6-14(13-8)10-4-2-9(7-15)3-5-10/h2-7H,1H3,(H,16,17)
InChIKey
ADGSBCFKDIFXCS-UHFFFAOYSA-N
Compound name
1-(4-formylphenyl)-3-methylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.06914 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.076416 148.3
[M+Na]+ 253.058358 158.1
[M-H]- 229.061864 152.1
[M+NH4]+ 248.102963 164.8
[M+K]+ 269.032298 154.6
[M+H-H2O]+ 213.066400 140.7
[M+HCOO]- 275.067341 170.0
[M+CH3COO]- 289.082991 187.5
[M+Na-2H]- 251.043806 151.1
[M]+ 230.06859142 150.0
[M]- 230.06968858 150.0
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.