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]+ 307.144116 173.7
[M+Na]+ 329.126058 179.1
[M-H]- 305.129564 178.5
[M+NH4]+ 324.170663 184.2
[M+K]+ 345.099998 172.5
[M+H-H2O]+ 289.134100 163.3
[M+HCOO]- 351.135041 189.0
[M+CH3COO]- 365.150691 202.4
[M+Na-2H]- 327.111506 174.7
[M]+ 306.13629142 167.8
[M]- 306.13738858 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.