CID 161679

1,2-benzenedicarboxylic acid, monoisooctyl ester

Structural Information

Molecular Formula

C₁₆H₂₂O₄

SMILES

CC(C)CCCCCOC(=O)C1=CC=CC=C1C(=O)O

InChI

InChI=1S/C16H22O4/c1-12(2)8-4-3-7-11-20-16(19)14-10-6-5-9-13(14)15(17)18/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3,(H,17,18)

InChIKey

OKQCINGECXXEQY-UHFFFAOYSA-N

Compound name

2-(6-methylheptoxycarbonyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 157
Patents: 278.1518 Da
Monoisotopic Mass: 5.0
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	166.9
[M+Na]+	301.14102	171.4
[M-H]-	277.14452	168.3
[M+NH4]+	296.18562	182.0
[M+K]+	317.11496	169.4
[M+H-H2O]+	261.14906	160.1
[M+HCOO]-	323.15000	185.9
[M+CH3COO]-	337.16565	199.2
[M+Na-2H]-	299.12647	166.5
[M]+	278.15125	170.2
[M]-	278.15235	170.2

Literature stripe

literature stripe

Patent stripe

patents stripe