CID 710808

1-(2-chloro-5-nitrobenzoyl)-4-phenylpiperazine

Structural Information

Molecular Formula
C17H16ClN3O3
SMILES
C1CN(CCN1C2=CC=CC=C2)C(=O)C3=C(C=CC(=C3)[N+](=O)[O-])Cl
InChI
InChI=1S/C17H16ClN3O3/c18-16-7-6-14(21(23)24)12-15(16)17(22)20-10-8-19(9-11-20)13-4-2-1-3-5-13/h1-7,12H,8-11H2
InChIKey
MNHIASWCDSANIX-UHFFFAOYSA-N
Compound name
(2-chloro-5-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1
Patents

345.088 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.095276 178.7
[M+Na]+ 368.077218 183.2
[M-H]- 344.080724 184.6
[M+NH4]+ 363.121823 188.1
[M+K]+ 384.051158 173.7
[M+H-H2O]+ 328.085260 172.9
[M+HCOO]- 390.086201 191.9
[M+CH3COO]- 404.101851 203.3
[M+Na-2H]- 366.062666 182.3
[M]+ 345.08745142 174.9
[M]- 345.08854858 174.9
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