CID 79362

Monooctyl phthalate

Structural Information

Molecular Formula

C₁₆H₂₂O₄

SMILES

CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O

InChI

InChI=1S/C16H22O4/c1-2-3-4-5-6-9-12-20-16(19)14-11-8-7-10-13(14)15(17)18/h7-8,10-11H,2-6,9,12H2,1H3,(H,17,18)

InChIKey

PKIYFBICNICNGJ-UHFFFAOYSA-N

Compound name

2-octoxycarbonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 19
References: 2034
Patents: 278.1518 Da
Monoisotopic Mass: 5.3
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]+	279.159076	166.9
[M+Na]+	301.141018	171.7
[M-H]-	277.144524	168.2
[M+NH4]+	296.185623	182.1
[M+K]+	317.114958	169.1
[M+H-H2O]+	261.149060	160.0
[M+HCOO]-	323.150001	186.9
[M+CH3COO]-	337.165651	198.3
[M+Na-2H]-	299.126466	167.7
[M]+	278.15125142	170.8
[M]-	278.15234858	170.8

Literature stripe

literature stripe

Patent stripe

patents stripe