CID 103921

Undecyl hydrogen phthalate

Structural Information

Molecular Formula

C₁₉H₂₈O₄

SMILES

CCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O

InChI

InChI=1S/C19H28O4/c1-2-3-4-5-6-7-8-9-12-15-23-19(22)17-14-11-10-13-16(17)18(20)21/h10-11,13-14H,2-9,12,15H2,1H3,(H,20,21)

InChIKey

CAZKHBNCZSWFFM-UHFFFAOYSA-N

Compound name

2-undecoxycarbonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 652
Patents: 320.19876 Da
Monoisotopic Mass: 6.9
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]+	321.206036	180.7
[M+Na]+	343.187978	184.2
[M-H]-	319.191484	181.4
[M+NH4]+	338.232583	194.1
[M+K]+	359.161918	180.9
[M+H-H2O]+	303.196020	173.1
[M+HCOO]-	365.196961	199.6
[M+CH3COO]-	379.212611	207.3
[M+Na-2H]-	341.173426	179.9
[M]+	320.19821142	185.7
[M]-	320.19930858	185.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe