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

20
Patents

216.08987 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.097146 147.2
[M+Na]+ 239.079088 156.4
[M-H]- 215.082594 149.6
[M+NH4]+ 234.123693 163.8
[M+K]+ 255.053028 152.1
[M+H-H2O]+ 199.087130 140.0
[M+HCOO]- 261.088071 167.0
[M+CH3COO]- 275.103721 183.8
[M+Na-2H]- 237.064536 149.5
[M]+ 216.08932142 146.4
[M]- 216.09041858 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