CID 47177

64058-63-5

Structural Information

Molecular Formula
C25H35ClN2
SMILES
CC(C)N(CCCN1CC(CCC2=CC=CC=C21)C3=CC=C(C=C3)Cl)C(C)C
InChI
InChI=1S/C25H35ClN2/c1-19(2)28(20(3)4)17-7-16-27-18-23(21-12-14-24(26)15-13-21)11-10-22-8-5-6-9-25(22)27/h5-6,8-9,12-15,19-20,23H,7,10-11,16-18H2,1-4H3
InChIKey
PVTZHDYDAGYCAX-UHFFFAOYSA-N
Compound name
3-[3-(4-chlorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-N,N-di(propan-2-yl)propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.24887 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.25615 197.9
[M+Na]+ 421.23809 201.3
[M-H]- 397.24159 204.5
[M+NH4]+ 416.28269 209.3
[M+K]+ 437.21203 200.0
[M+H-H2O]+ 381.24613 189.1
[M+HCOO]- 443.24707 209.2
[M+CH3COO]- 457.26272 231.2
[M+Na-2H]- 419.22354 196.1
[M]+ 398.24832 196.9
[M]- 398.24942 196.9
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.