CID 1491068

1-benzylazepan-2-one

Structural Information

Molecular Formula
C13H17NO
SMILES
C1CCC(=O)N(CC1)CC2=CC=CC=C2
InChI
InChI=1S/C13H17NO/c15-13-9-5-2-6-10-14(13)11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2
InChIKey
DJGIITKNTHQYPX-UHFFFAOYSA-N
Compound name
1-benzylazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

388
Patents

203.13101 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.13829 143.3
[M+Na]+ 226.12023 146.8
[M-H]- 202.12373 148.6
[M+NH4]+ 221.16483 159.4
[M+K]+ 242.09417 148.1
[M+H-H2O]+ 186.12827 136.2
[M+HCOO]- 248.12921 162.1
[M+CH3COO]- 262.14486 186.6
[M+Na-2H]- 224.10568 147.8
[M]+ 203.13046 136.4
[M]- 203.13156 136.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe