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]+ 244.16959 156.5
[M+Na]+ 266.15153 158.8
[M-H]- 242.15503 160.0
[M+NH4]+ 261.19613 170.4
[M+K]+ 282.12547 158.0
[M+H-H2O]+ 226.15957 149.1
[M+HCOO]- 288.16051 173.1
[M+CH3COO]- 302.17616 191.2
[M+Na-2H]- 264.13698 159.0
[M]+ 243.16176 148.1
[M]- 243.16286 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.