CID 1334619

Smi481

Structural Information

Molecular Formula
C17H15ClFN3O3
SMILES
C1CN(CCN1C2=CC=CC=C2F)C(=O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C17H15ClFN3O3/c18-13-6-5-12(11-16(13)22(24)25)17(23)21-9-7-20(8-10-21)15-4-2-1-3-14(15)19/h1-6,11H,7-10H2
InChIKey
LSPJXCGEFJDMHA-UHFFFAOYSA-N
Compound name
(4-chloro-3-nitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1
Patents

363.07858 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.08586 181.3
[M+Na]+ 386.06780 186.7
[M-H]- 362.07130 186.1
[M+NH4]+ 381.11240 190.2
[M+K]+ 402.04174 176.8
[M+H-H2O]+ 346.07584 174.8
[M+HCOO]- 408.07678 193.5
[M+CH3COO]- 422.09243 207.1
[M+Na-2H]- 384.05325 183.6
[M]+ 363.07803 176.9
[M]- 363.07913 176.9
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