CID 6273777

77633-00-2

Structural Information

Molecular Formula

C₁₇H₁₄O₄

SMILES

COC1=CC=C(C=C1)/C=C/C(=O)C2=C(C(=O)C=CC=C2)O

InChI

InChI=1S/C17H14O4/c1-21-13-9-6-12(7-10-13)8-11-15(18)14-4-2-3-5-16(19)17(14)20/h2-11H,1H3,(H,19,20)/b11-8+

InChIKey

CFOICEKWJJLKNC-DHZHZOJOSA-N

Compound name

2-hydroxy-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 282.0892 Da
Monoisotopic Mass: 3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	283.096476	159.7
[M+Na]+	305.078418	165.9
[M-H]-	281.081924	166.6
[M+NH4]+	300.123023	174.0
[M+K]+	321.052358	167.5
[M+H-H2O]+	265.086460	154.1
[M+HCOO]-	327.087401	181.4
[M+CH3COO]-	341.103051	198.7
[M+Na-2H]-	303.063866	162.3
[M]+	282.08865142	159.0
[M]-	282.08974858	159.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe