CID 91854

56430-08-1

Structural Information

Molecular Formula
C12H14N2O
SMILES
CC1=CC=C(C=C1)N2C(=O)C=C(N2C)C
InChI
InChI=1S/C12H14N2O/c1-9-4-6-11(7-5-9)14-12(15)8-10(2)13(14)3/h4-8H,1-3H3
InChIKey
CSVSLJZHBKTVNT-UHFFFAOYSA-N
Compound name
1,5-dimethyl-2-(4-methylphenyl)pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

202.11061 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.11789 142.4
[M+Na]+ 225.09983 154.0
[M-H]- 201.10333 147.8
[M+NH4]+ 220.14443 161.6
[M+K]+ 241.07377 150.4
[M+H-H2O]+ 185.10787 135.0
[M+HCOO]- 247.10881 166.1
[M+CH3COO]- 261.12446 187.1
[M+Na-2H]- 223.08528 146.2
[M]+ 202.11006 145.0
[M]- 202.11116 145.0
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

No patent data available for this compound.