CID 114468

3-(benzylamino)azepan-2-one

Structural Information

Molecular Formula
C13H18N2O
SMILES
C1CCNC(=O)C(C1)NCC2=CC=CC=C2
InChI
InChI=1S/C13H18N2O/c16-13-12(8-4-5-9-14-13)15-10-11-6-2-1-3-7-11/h1-3,6-7,12,15H,4-5,8-10H2,(H,14,16)
InChIKey
JRGFAORRKSDLLX-UHFFFAOYSA-N
Compound name
3-(benzylamino)azepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

218.1419 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.149176 148.8
[M+Na]+ 241.131118 151.1
[M-H]- 217.134624 152.8
[M+NH4]+ 236.175723 163.3
[M+K]+ 257.105058 151.8
[M+H-H2O]+ 201.139160 141.2
[M+HCOO]- 263.140101 167.2
[M+CH3COO]- 277.155751 188.7
[M+Na-2H]- 239.116566 153.2
[M]+ 218.14135142 139.5
[M]- 218.14244858 139.5
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