CID 2776446

2-(3,5-dimethyl-1h-pyrazol-4-yl)benzoic acid

Structural Information

Molecular Formula
C12H12N2O2
SMILES
CC1=C(C(=NN1)C)C2=CC=CC=C2C(=O)O
InChI
InChI=1S/C12H12N2O2/c1-7-11(8(2)14-13-7)9-5-3-4-6-10(9)12(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKey
JNHKHFADRGJMJS-UHFFFAOYSA-N
Compound name
2-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

216.08987 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.09715 147.2
[M+Na]+ 239.07909 156.4
[M-H]- 215.08259 149.6
[M+NH4]+ 234.12369 163.8
[M+K]+ 255.05303 152.1
[M+H-H2O]+ 199.08713 140.0
[M+HCOO]- 261.08807 167.0
[M+CH3COO]- 275.10372 183.8
[M+Na-2H]- 237.06454 149.5
[M]+ 216.08932 146.4
[M]- 216.09042 146.4
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