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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe