CID 20393

4376-20-9

Structural Information

Molecular Formula

C₁₆H₂₂O₄

SMILES

CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O

InChI

InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)

InChIKey

DJDSLBVSSOQSLW-UHFFFAOYSA-N

Compound name

2-(2-ethylhexoxycarbonyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 810
References: 5650
Patents: 278.1518 Da
Monoisotopic Mass: 4.0
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]+	279.159076	166.9
[M+Na]+	301.141018	171.4
[M-H]-	277.144524	168.3
[M+NH4]+	296.185623	182.0
[M+K]+	317.114958	169.4
[M+H-H2O]+	261.149060	160.1
[M+HCOO]-	323.150001	185.9
[M+CH3COO]-	337.165651	199.2
[M+Na-2H]-	299.126466	166.5
[M]+	278.15125142	170.2
[M]-	278.15234858	170.2

Literature stripe

literature stripe

Patent stripe

patents stripe