CID 54204

Bermoprofen

Structural Information

Molecular Formula

C₁₈H₁₆O₄

SMILES

CC1=CC2=C(C=C1)OC3=C(C=C(C=C3)C(C)C(=O)O)C(=O)C2

InChI

InChI=1S/C18H16O4/c1-10-3-5-16-13(7-10)9-15(19)14-8-12(11(2)18(20)21)4-6-17(14)22-16/h3-8,11H,9H2,1-2H3,(H,20,21)

InChIKey

REHLODZXMGOGQP-UHFFFAOYSA-N

Compound name

2-(8-methyl-5-oxo-6H-benzo[b][1]benzoxepin-3-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 15
References: 3569
Patents: 296.10486 Da
Monoisotopic Mass: 3.3
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]+	297.112136	162.3
[M+Na]+	319.094078	169.3
[M-H]-	295.097584	168.7
[M+NH4]+	314.138683	177.2
[M+K]+	335.068018	171.5
[M+H-H2O]+	279.102120	157.9
[M+HCOO]-	341.103061	178.6
[M+CH3COO]-	355.118711	205.2
[M+Na-2H]-	317.079526	166.4
[M]+	296.10431142	161.9
[M]-	296.10540858	161.9

Literature stripe

literature stripe

Patent stripe

patents stripe