CID 36473591

4-nitro-n-[3-oxo-3-(4-{[4-(trifluoromethoxy)phenyl]methyl}piperazin-1-yl)propyl]benzamide

Structural Information

Molecular Formula
C22H23F3N4O5
SMILES
C1CN(CCN1CC2=CC=C(C=C2)OC(F)(F)F)C(=O)CCNC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C22H23F3N4O5/c23-22(24,25)34-19-7-1-16(2-8-19)15-27-11-13-28(14-12-27)20(30)9-10-26-21(31)17-3-5-18(6-4-17)29(32)33/h1-8H,9-15H2,(H,26,31)
InChIKey
QTRAJPOGQSDPQX-UHFFFAOYSA-N
Compound name
4-nitro-N-[3-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.16205 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.16933 207.2
[M+Na]+ 503.15127 208.2
[M-H]- 479.15477 208.9
[M+NH4]+ 498.19587 209.5
[M+K]+ 519.12521 199.7
[M+H-H2O]+ 463.15931 197.5
[M+HCOO]- 525.16025 219.2
[M+CH3COO]- 539.17590 230.4
[M+Na-2H]- 501.13672 209.3
[M]+ 480.16150 199.6
[M]- 480.16260 199.6
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.