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
2
Annotation Hits

0
References

3
Patents

243.16231 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.16959 153.5
[M+Na]+ 266.15153 158.0
[M-H]- 242.15503 156.2
[M+NH4]+ 261.19613 168.8
[M+K]+ 282.12547 158.4
[M+H-H2O]+ 226.15957 146.9
[M+HCOO]- 288.16051 173.7
[M+CH3COO]- 302.17616 196.1
[M+Na-2H]- 264.13698 156.3
[M]+ 243.16176 152.3
[M]- 243.16286 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