CID 47178

Brn 1512865

Structural Information

Molecular Formula
C25H33ClN2O
SMILES
CC(C)N(CCCN1C2=CC=CC=C2CCC(C1=O)C3=CC=C(C=C3)Cl)C(C)C
InChI
InChI=1S/C25H33ClN2O/c1-18(2)27(19(3)4)16-7-17-28-24-9-6-5-8-21(24)12-15-23(25(28)29)20-10-13-22(26)14-11-20/h5-6,8-11,13-14,18-19,23H,7,12,15-17H2,1-4H3
InChIKey
ICQVNPHZLORXIG-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-1-[3-[di(propan-2-yl)amino]propyl]-4,5-dihydro-3H-1-benzazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.22815 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.23543 199.9
[M+Na]+ 435.21737 204.3
[M-H]- 411.22087 207.0
[M+NH4]+ 430.26197 211.0
[M+K]+ 451.19131 203.5
[M+H-H2O]+ 395.22541 191.3
[M+HCOO]- 457.22635 211.6
[M+CH3COO]- 471.24200 233.5
[M+Na-2H]- 433.20282 197.7
[M]+ 412.22760 200.1
[M]- 412.22870 200.1
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.