CID 649042

3-(3,4-dimethoxyphenyl)-1h-pyrazole-5-carboxylic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

6
References

17
Patents

248.07971 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.086986 152.6
[M+Na]+ 271.068928 161.5
[M-H]- 247.072434 155.0
[M+NH4]+ 266.113533 167.7
[M+K]+ 287.042868 158.4
[M+H-H2O]+ 231.076970 145.0
[M+HCOO]- 293.077911 172.8
[M+CH3COO]- 307.093561 188.1
[M+Na-2H]- 269.054376 155.1
[M]+ 248.07916142 154.7
[M]- 248.08025858 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