CID 109265

(+/-)-mono-2-octyl phthalate

Structural Information

Molecular Formula

C₁₆H₂₂O₄

SMILES

CCCCCCC(C)OC(=O)C1=CC=CC=C1C(=O)O

InChI

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

InChIKey

DUJBEEUYBSLMGM-UHFFFAOYSA-N

Compound name

2-octan-2-yloxycarbonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 6
References: 32
Patents: 278.1518 Da
Monoisotopic Mass: 4.2
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]+	279.15908	166.5
[M+Na]+	301.14102	176.0
[M+NH4]+	296.18562	172.0
[M+K]+	317.11496	171.2
[M-H]-	277.14452	165.9
[M+Na-2H]-	299.12647	169.5
[M]+	278.15125	167.3
[M]-	278.15235	167.3

Literature stripe

literature stripe

Patent stripe

patents stripe