CID 3077692

N-(2,6-dimethylphenyl)-alpha-methyl-1h-hexahydroazepine-1-acetamide monohydrochloride

Structural Information

Molecular Formula
C17H26N2O
SMILES
CC1=C(C(=CC=C1)C)NC(=O)C(C)N2CCCCCC2
InChI
InChI=1S/C17H26N2O/c1-13-9-8-10-14(2)16(13)18-17(20)15(3)19-11-6-4-5-7-12-19/h8-10,15H,4-7,11-12H2,1-3H3,(H,18,20)
InChIKey
OFFCNVANOXJAME-UHFFFAOYSA-N
Compound name
2-(azepan-1-yl)-N-(2,6-dimethylphenyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

274.2045 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.21178 164.5
[M+Na]+ 297.19372 166.2
[M-H]- 273.19722 169.8
[M+NH4]+ 292.23832 177.9
[M+K]+ 313.16766 168.1
[M+H-H2O]+ 257.20176 156.6
[M+HCOO]- 319.20270 181.3
[M+CH3COO]- 333.21835 204.5
[M+Na-2H]- 295.17917 164.6
[M]+ 274.20395 157.6
[M]- 274.20505 157.6
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

patents stripe