CID 70349

946-23-6

Structural Information

Molecular Formula
C11H12N2O
SMILES
CC1=NN(C(=O)C1)CC2=CC=CC=C2
InChI
InChI=1S/C11H12N2O/c1-9-7-11(14)13(12-9)8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKey
MEDQPHZEAUFCTK-UHFFFAOYSA-N
Compound name
2-benzyl-5-methyl-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

62
Patents

188.09496 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.102236 139.8
[M+Na]+ 211.084178 148.9
[M-H]- 187.087684 144.2
[M+NH4]+ 206.128783 158.7
[M+K]+ 227.058118 145.8
[M+H-H2O]+ 171.092220 131.9
[M+HCOO]- 233.093161 162.4
[M+CH3COO]- 247.108811 182.0
[M+Na-2H]- 209.069626 144.5
[M]+ 188.09441142 139.8
[M]- 188.09550858 139.8
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

patents stripe