CID 702997

(3z)-3-[2-(4-methylphenyl)-2-oxoethylidene]piperazin-2-one

Structural Information

Molecular Formula
C13H14N2O2
SMILES
CC1=CC=C(C=C1)C(=O)/C=C\2/C(=O)NCCN2
InChI
InChI=1S/C13H14N2O2/c1-9-2-4-10(5-3-9)12(16)8-11-13(17)15-7-6-14-11/h2-5,8,14H,6-7H2,1H3,(H,15,17)/b11-8-
InChIKey
ZPDFMQNMOLKHDS-FLIBITNWSA-N
Compound name
(3Z)-3-[2-(4-methylphenyl)-2-oxoethylidene]piperazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

3
Patents

230.10553 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.11281 153.4
[M+Na]+ 253.09475 159.0
[M-H]- 229.09825 154.0
[M+NH4]+ 248.13935 166.8
[M+K]+ 269.06869 153.6
[M+H-H2O]+ 213.10279 145.4
[M+HCOO]- 275.10373 168.1
[M+CH3COO]- 289.11938 184.6
[M+Na-2H]- 251.08020 155.5
[M]+ 230.10498 146.0
[M]- 230.10608 146.0
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