CID 3161252

882238-14-4

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
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

literature stripe

Patent stripe

patents stripe