CID 3078502

1h-azepine-1-butanamide, hexahydro-n-(2,4,6-trimethylphenyl)-, monohydrochloride

Structural Information

Molecular Formula
C19H30N2O
SMILES
CC1=CC(=C(C(=C1)C)NC(=O)CCCN2CCCCCC2)C
InChI
InChI=1S/C19H30N2O/c1-15-13-16(2)19(17(3)14-15)20-18(22)9-8-12-21-10-6-4-5-7-11-21/h13-14H,4-12H2,1-3H3,(H,20,22)
InChIKey
XCVBJRWHZQDSCT-UHFFFAOYSA-N
Compound name
4-(azepan-1-yl)-N-(2,4,6-trimethylphenyl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.2358 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.24308 173.6
[M+Na]+ 325.22502 175.5
[M-H]- 301.22852 178.8
[M+NH4]+ 320.26962 186.2
[M+K]+ 341.19896 176.6
[M+H-H2O]+ 285.23306 165.3
[M+HCOO]- 347.23400 190.6
[M+CH3COO]- 361.24965 210.5
[M+Na-2H]- 323.21047 173.0
[M]+ 302.23525 168.2
[M]- 302.23635 168.2
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.