CID 131751447

2-methyl-7-(7-oxo-1,3-nonadienyl)-2h-azepine

Structural Information

Molecular Formula
C16H21NO
SMILES
CCC(=O)CC/C=C/C=C\C1=NC(=CC=CC1)C
InChI
InChI=1S/C16H21NO/c1-3-16(18)13-7-5-4-6-11-15-12-9-8-10-14(2)17-15/h4-6,8-11H,3,7,12-13H2,1-2H3/b5-4+,11-6-
InChIKey
WOIOXNFWBXFNFJ-QTJNYWJXSA-N
Compound name
(6E,8Z)-9-(7-methyl-3H-azepin-2-yl)nona-6,8-dien-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

243.16231 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.169586 153.5
[M+Na]+ 266.151528 158.0
[M-H]- 242.155034 156.2
[M+NH4]+ 261.196133 168.8
[M+K]+ 282.125468 158.4
[M+H-H2O]+ 226.159570 146.9
[M+HCOO]- 288.160511 173.7
[M+CH3COO]- 302.176161 196.1
[M+Na-2H]- 264.136976 156.3
[M]+ 243.16176142 152.3
[M]- 243.16285858 152.3
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

patents stripe