CID 10333952

55689-64-0

Structural Information

Molecular Formula

C₁₇H₁₄O₄

SMILES

COC(=O)CC1=CC2=C(C=C1)OCC3=CC=CC=C3C2=O

InChI

InChI=1S/C17H14O4/c1-20-16(18)9-11-6-7-15-14(8-11)17(19)13-5-3-2-4-12(13)10-21-15/h2-8H,9-10H2,1H3

InChIKey

XHRCNWPQPFZGPK-UHFFFAOYSA-N

Compound name

methyl 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 36
Patents: 282.0892 Da
Monoisotopic Mass: 2.8
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	158.3
[M+Na]+	305.078418	165.7
[M-H]-	281.081924	165.8
[M+NH4]+	300.123023	174.3
[M+K]+	321.052358	167.9
[M+H-H2O]+	265.086460	153.6
[M+HCOO]-	327.087401	177.3
[M+CH3COO]-	341.103051	201.9
[M+Na-2H]-	303.063866	165.0
[M]+	282.08865142	159.4
[M]-	282.08974858	159.4

Literature stripe

literature stripe

Patent stripe

patents stripe