CID 145459124

Refchem:1089812

Structural Information

Molecular Formula

C₁₈H₂₄O₆

SMILES

CC(CCCCCCCC(=O)O)OC(=O)C1=CC=CC=C1C(=O)O

InChI

InChI=1S/C18H24O6/c1-13(9-5-3-2-4-6-12-16(19)20)24-18(23)15-11-8-7-10-14(15)17(21)22/h7-8,10-11,13H,2-6,9,12H2,1H3,(H,19,20)(H,21,22)

InChIKey

IOWADRRGIUUGJH-UHFFFAOYSA-N

Compound name

2-(9-carboxynonan-2-yloxycarbonyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 336.1573 Da
Monoisotopic Mass: 3.9
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]+	337.164576	180.1
[M+Na]+	359.146518	183.0
[M-H]-	335.150024	179.7
[M+NH4]+	354.191123	191.7
[M+K]+	375.120458	181.0
[M+H-H2O]+	319.154560	172.9
[M+HCOO]-	381.155501	196.5
[M+CH3COO]-	395.171151	207.1
[M+Na-2H]-	357.131966	177.2
[M]+	336.15675142	183.8
[M]-	336.15784858	183.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe