CID 2760217

1-(3-nitrobenzoyl)piperazine

Structural Information

Molecular Formula
C11H13N3O3
SMILES
C1CN(CCN1)C(=O)C2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C11H13N3O3/c15-11(13-6-4-12-5-7-13)9-2-1-3-10(8-9)14(16)17/h1-3,8,12H,4-7H2
InChIKey
RTCPOEOGSICKJP-UHFFFAOYSA-N
Compound name
(3-nitrophenyl)-piperazin-1-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

235.09569 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.10297 150.2
[M+Na]+ 258.08491 153.9
[M-H]- 234.08841 152.1
[M+NH4]+ 253.12951 162.9
[M+K]+ 274.05885 146.9
[M+H-H2O]+ 218.09295 146.1
[M+HCOO]- 280.09389 167.7
[M+CH3COO]- 294.10954 180.5
[M+Na-2H]- 256.07036 156.2
[M]+ 235.09514 142.2
[M]- 235.09624 142.2
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