CID 90533

Nonyl hydrogen phthalate

Structural Information

Molecular Formula

C₁₇H₂₄O₄

SMILES

CCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O

InChI

InChI=1S/C17H24O4/c1-2-3-4-5-6-7-10-13-21-17(20)15-12-9-8-11-14(15)16(18)19/h8-9,11-12H,2-7,10,13H2,1H3,(H,18,19)

InChIKey

LNKHFECVVLVFFE-UHFFFAOYSA-N

Compound name

2-nonoxycarbonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 440
Patents: 292.16745 Da
Monoisotopic Mass: 5.9
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]+	293.174726	171.5
[M+Na]+	315.156668	175.9
[M-H]-	291.160174	172.7
[M+NH4]+	310.201273	186.1
[M+K]+	331.130608	173.1
[M+H-H2O]+	275.164710	164.4
[M+HCOO]-	337.165651	191.1
[M+CH3COO]-	351.181301	201.3
[M+Na-2H]-	313.142116	171.8
[M]+	292.16690142	175.8
[M]-	292.16799858	175.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe