CID 4274816

3-(2,4-dimethylphenyl)-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C12H12N2O2
SMILES
CC1=CC(=C(C=C1)C2=NNC(=C2)C(=O)O)C
InChI
InChI=1S/C12H12N2O2/c1-7-3-4-9(8(2)5-7)10-6-11(12(15)16)14-13-10/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKey
XSEUPOAEAAAQGG-UHFFFAOYSA-N
Compound name
3-(2,4-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

216.08987 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.09715 148.5
[M+Na]+ 239.07909 161.1
[M+NH4]+ 234.12369 155.2
[M+K]+ 255.05303 157.7
[M-H]- 215.08259 149.6
[M+Na-2H]- 237.06454 154.5
[M]+ 216.08932 150.4
[M]- 216.09042 150.4
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

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