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]+ 202.12265 143.5
[M+Na]+ 224.10459 147.1
[M-H]- 200.10809 147.6
[M+NH4]+ 219.14919 159.0
[M+K]+ 240.07853 147.0
[M+H-H2O]+ 184.11263 136.8
[M+HCOO]- 246.11357 161.2
[M+CH3COO]- 260.12922 154.1
[M+Na-2H]- 222.09004 147.6
[M]+ 201.11482 134.2
[M]- 201.11592 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.