CID 16774372

4-[4-(aminomethyl)benzoyl]piperazin-2-one

Structural Information

Molecular Formula
C12H15N3O2
SMILES
C1CN(CC(=O)N1)C(=O)C2=CC=C(C=C2)CN
InChI
InChI=1S/C12H15N3O2/c13-7-9-1-3-10(4-2-9)12(17)15-6-5-14-11(16)8-15/h1-4H,5-8,13H2,(H,14,16)
InChIKey
BZJHVVHXCYWYCM-UHFFFAOYSA-N
Compound name
4-[4-(aminomethyl)benzoyl]piperazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.11642 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.12370 153.8
[M+Na]+ 256.10564 159.1
[M-H]- 232.10914 155.4
[M+NH4]+ 251.15024 167.3
[M+K]+ 272.07958 155.0
[M+H-H2O]+ 216.11368 145.2
[M+HCOO]- 278.11462 170.6
[M+CH3COO]- 292.13027 189.3
[M+Na-2H]- 254.09109 156.3
[M]+ 233.11587 146.9
[M]- 233.11697 146.9
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.