CID 131751448

Dehydroisochalciporone

Structural Information

Molecular Formula
C16H19NO
SMILES
CCC(=O)/C=C\C=C\C=C/C1=NC(C=CC=C1)C
InChI
InChI=1S/C16H19NO/c1-3-16(18)13-7-5-4-6-11-15-12-9-8-10-14(2)17-15/h4-14H,3H2,1-2H3/b5-4+,11-6-,13-7-
InChIKey
WJIGOTVFVWHJRY-BYWROCKKSA-N
Compound name
(4Z,6E,8Z)-9-(2-methyl-2H-azepin-7-yl)nona-4,6,8-trien-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

241.14667 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.15395 156.1
[M+Na]+ 264.13589 166.0
[M+NH4]+ 259.18049 161.8
[M+K]+ 280.10983 160.0
[M-H]- 240.13939 156.4
[M+Na-2H]- 262.12134 161.0
[M]+ 241.14612 157.4
[M]- 241.14722 157.4
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.