CID 281278

Dtxsid801355460

Structural Information

Molecular Formula

C₁₈H₁₈O₄

SMILES

CCC(C)(C1=CC=CC=C1)OC(=O)C2=CC=CC=C2C(=O)O

InChI

InChI=1S/C18H18O4/c1-3-18(2,13-9-5-4-6-10-13)22-17(21)15-12-8-7-11-14(15)16(19)20/h4-12H,3H2,1-2H3,(H,19,20)

InChIKey

AYBLOUHFXUMBBK-UHFFFAOYSA-N

Compound name

2-(2-phenylbutan-2-yloxycarbonyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 298.1205 Da
Monoisotopic Mass: 3.9
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]+	299.127776	168.7
[M+Na]+	321.109718	174.3
[M-H]-	297.113224	173.9
[M+NH4]+	316.154323	182.7
[M+K]+	337.083658	171.4
[M+H-H2O]+	281.117760	161.4
[M+HCOO]-	343.118701	187.9
[M+CH3COO]-	357.134351	200.6
[M+Na-2H]-	319.095166	172.1
[M]+	298.11995142	170.3
[M]-	298.12104858	170.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.