CID 11735829

277299-70-4

Structural Information

Molecular Formula
C12H14N2O
SMILES
CC1=C(C=C(C=C1)N2C(=O)C=C(N2)C)C
InChI
InChI=1S/C12H14N2O/c1-8-4-5-11(6-9(8)2)14-12(15)7-10(3)13-14/h4-7,13H,1-3H3
InChIKey
HBWBJCSXUJIDGN-UHFFFAOYSA-N
Compound name
2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

126
Patents

202.11061 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.11789 143.4
[M+Na]+ 225.09983 154.5
[M-H]- 201.10333 147.4
[M+NH4]+ 220.14443 161.8
[M+K]+ 241.07377 149.9
[M+H-H2O]+ 185.10787 136.3
[M+HCOO]- 247.10881 165.5
[M+CH3COO]- 261.12446 184.5
[M+Na-2H]- 223.08528 146.6
[M]+ 202.11006 144.1
[M]- 202.11116 144.1
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

patents stripe