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]+ 242.153946 152.5
[M+Na]+ 264.135888 157.4
[M-H]- 240.139394 155.3
[M+NH4]+ 259.180493 167.9
[M+K]+ 280.109828 157.3
[M+H-H2O]+ 224.143930 146.1
[M+HCOO]- 286.144871 172.9
[M+CH3COO]- 300.160521 194.7
[M+Na-2H]- 262.121336 155.3
[M]+ 241.14612142 150.6
[M]- 241.14721858 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.