CID 6493176

1-benzyl-5-methyl-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C12H12N2O2
SMILES
CC1=C(C=NN1CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C12H12N2O2/c1-9-11(12(15)16)7-13-14(9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,15,16)
InChIKey
LKXGSWZWOBKKRP-UHFFFAOYSA-N
Compound name
1-benzyl-5-methylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

216.08987 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.09715 148.0
[M+Na]+ 239.07909 160.7
[M+NH4]+ 234.12369 155.0
[M+K]+ 255.05303 156.8
[M-H]- 215.08259 149.6
[M+Na-2H]- 237.06454 154.9
[M]+ 216.08932 150.1
[M]- 216.09042 150.1
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