CID 4737220

879765-63-6

Structural Information

Molecular Formula
C12H12N2O4
SMILES
COC1=CC(=C(C=C1)C2=NNC(=C2)C(=O)O)OC
InChI
InChI=1S/C12H12N2O4/c1-17-7-3-4-8(11(5-7)18-2)9-6-10(12(15)16)14-13-9/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKey
NNRQDSXAXNEQKQ-UHFFFAOYSA-N
Compound name
3-(2,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

248.07971 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.08699 152.6
[M+Na]+ 271.06893 161.5
[M-H]- 247.07243 155.0
[M+NH4]+ 266.11353 167.7
[M+K]+ 287.04287 158.4
[M+H-H2O]+ 231.07697 145.0
[M+HCOO]- 293.07791 172.8
[M+CH3COO]- 307.09356 188.1
[M+Na-2H]- 269.05438 155.1
[M]+ 248.07916 154.7
[M]- 248.08026 154.7
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

patents stripe