CID 369593

Nsc641470

Structural Information

Molecular Formula
C22H27NO3
SMILES
CCCC1(OCC2=CC=CC=C2CO1)CCCNC(=O)C3=CC=CC=C3
InChI
InChI=1S/C22H27NO3/c1-2-13-22(25-16-19-11-6-7-12-20(19)17-26-22)14-8-15-23-21(24)18-9-4-3-5-10-18/h3-7,9-12H,2,8,13-17H2,1H3,(H,23,24)
InChIKey
XVFQPNIHAWWEOV-UHFFFAOYSA-N
Compound name
N-[3-(3-propyl-1,5-dihydro-2,4-benzodioxepin-3-yl)propyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.1991 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.20638 186.4
[M+Na]+ 376.18832 189.0
[M-H]- 352.19182 194.7
[M+NH4]+ 371.23292 197.9
[M+K]+ 392.16226 190.9
[M+H-H2O]+ 336.19636 178.8
[M+HCOO]- 398.19730 203.3
[M+CH3COO]- 412.21295 215.4
[M+Na-2H]- 374.17377 191.5
[M]+ 353.19855 184.9
[M]- 353.19965 184.9
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.