CID 155898867

1684398-38-6

Structural Information

Molecular Formula

C₁₆H₂₂O₅

SMILES

CCC(CCC(C)O)COC(=O)C1=CC=C(C=C1)C(=O)O

InChI

InChI=1S/C16H22O5/c1-3-12(5-4-11(2)17)10-21-16(20)14-8-6-13(7-9-14)15(18)19/h6-9,11-12,17H,3-5,10H2,1-2H3,(H,18,19)

InChIKey

ODRKAFOVPBFSIN-UHFFFAOYSA-N

Compound name

4-(2-ethyl-5-hydroxyhexoxy)carbonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 294.14673 Da
Monoisotopic Mass: 2.9
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]+	295.154006	169.9
[M+Na]+	317.135948	173.6
[M-H]-	293.139454	170.0
[M+NH4]+	312.180553	183.5
[M+K]+	333.109888	172.0
[M+H-H2O]+	277.143990	163.3
[M+HCOO]-	339.144931	186.6
[M+CH3COO]-	353.160581	199.9
[M+Na-2H]-	315.121396	167.9
[M]+	294.14618142	172.2
[M]-	294.14727858	172.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.