CID 3049253

1h-azepine-1-propanamine, hexahydro-n,n-bis(2-methylphenyl)-, hydrochloride

Structural Information

Molecular Formula
C23H32N2
SMILES
CC1=CC=CC=C1N(CCCN2CCCCCC2)C3=CC=CC=C3C
InChI
InChI=1S/C23H32N2/c1-20-12-5-7-14-22(20)25(23-15-8-6-13-21(23)2)19-11-18-24-16-9-3-4-10-17-24/h5-8,12-15H,3-4,9-11,16-19H2,1-2H3
InChIKey
QGBIUMKNGZIFDK-UHFFFAOYSA-N
Compound name
N-[3-(azepan-1-yl)propyl]-2-methyl-N-(2-methylphenyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.25656 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.26384 184.9
[M+Na]+ 359.24578 185.8
[M-H]- 335.24928 193.4
[M+NH4]+ 354.29038 196.0
[M+K]+ 375.21972 185.7
[M+H-H2O]+ 319.25382 175.0
[M+HCOO]- 381.25476 202.7
[M+CH3COO]- 395.27041 193.0
[M+Na-2H]- 357.23123 185.4
[M]+ 336.25601 178.9
[M]- 336.25711 178.9
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.