CID 6449091

178408-22-5

Structural Information

Molecular Formula
C19H18N2O2
SMILES
CC1=CC=C(C=C1)C(=O)/C=C\2/C(=O)N(CCN2)C3=CC=CC=C3
InChI
InChI=1S/C19H18N2O2/c1-14-7-9-15(10-8-14)18(22)13-17-19(23)21(12-11-20-17)16-5-3-2-4-6-16/h2-10,13,20H,11-12H2,1H3/b17-13-
InChIKey
YMKCZHHGVPUGAT-LGMDPLHJSA-N
Compound name
(3Z)-3-[2-(4-methylphenyl)-2-oxoethylidene]-1-phenylpiperazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.13684 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.14412 173.7
[M+Na]+ 329.12606 179.1
[M-H]- 305.12956 178.5
[M+NH4]+ 324.17066 184.2
[M+K]+ 345.10000 172.5
[M+H-H2O]+ 289.13410 163.3
[M+HCOO]- 351.13504 189.0
[M+CH3COO]- 365.15069 202.4
[M+Na-2H]- 327.11151 174.7
[M]+ 306.13629 167.8
[M]- 306.13739 167.8
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.