CID 542800

1-benzyl-3-methyl-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C12H12N2O2
SMILES
CC1=NN(C=C1C(=O)O)CC2=CC=CC=C2
InChI
InChI=1S/C12H12N2O2/c1-9-11(12(15)16)8-14(13-9)7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3,(H,15,16)
InChIKey
NBBUHXANSADUKL-UHFFFAOYSA-N
Compound name
1-benzyl-3-methylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

34
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

literature stripe

Patent stripe

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