CID 5388262

Nsc634234

Structural Information

Molecular Formula
C16H21NO
SMILES
C1CCNC(=O)C(C1)CC/C=C/C2=CC=CC=C2
InChI
InChI=1S/C16H21NO/c18-16-15(12-6-7-13-17-16)11-5-4-10-14-8-2-1-3-9-14/h1-4,8-10,15H,5-7,11-13H2,(H,17,18)/b10-4+
InChIKey
KWCXPMJSRRPHQP-ONNFQVAWSA-N
Compound name
3-[(E)-4-phenylbut-3-enyl]azepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.16231 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.169586 156.5
[M+Na]+ 266.151528 158.8
[M-H]- 242.155034 160.0
[M+NH4]+ 261.196133 170.4
[M+K]+ 282.125468 158.0
[M+H-H2O]+ 226.159570 149.1
[M+HCOO]- 288.160511 173.1
[M+CH3COO]- 302.176161 191.2
[M+Na-2H]- 264.136976 159.0
[M]+ 243.16176142 148.1
[M]- 243.16285858 148.1
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.