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 152.5
[M+Na]+ 264.13589 157.4
[M-H]- 240.13939 155.3
[M+NH4]+ 259.18049 167.9
[M+K]+ 280.10983 157.3
[M+H-H2O]+ 224.14393 146.1
[M+HCOO]- 286.14487 172.9
[M+CH3COO]- 300.16052 194.7
[M+Na-2H]- 262.12134 155.3
[M]+ 241.14612 150.6
[M]- 241.14722 150.6
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.