CID 6477058

Nsc629642

Structural Information

Molecular Formula
C13H15NO
SMILES
C1CCC(=O)N/C(=C/C2=CC=CC=C2)/C1
InChI
InChI=1S/C13H15NO/c15-13-9-5-4-8-12(14-13)10-11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H,14,15)/b12-10+
InChIKey
ZYPJMOWTDLAPDX-ZRDIBKRKSA-N
Compound name
(7E)-7-benzylideneazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

201.11537 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.122646 143.5
[M+Na]+ 224.104588 147.1
[M-H]- 200.108094 147.6
[M+NH4]+ 219.149193 159.0
[M+K]+ 240.078528 147.0
[M+H-H2O]+ 184.112630 136.8
[M+HCOO]- 246.113571 161.2
[M+CH3COO]- 260.129221 154.1
[M+Na-2H]- 222.090036 147.6
[M]+ 201.11482142 134.2
[M]- 201.11591858 134.2
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.