CID 88948

Dodecyl phthalate

Structural Information

Molecular Formula

C₂₀H₃₀O₄

SMILES

CCCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O

InChI

InChI=1S/C20H30O4/c1-2-3-4-5-6-7-8-9-10-13-16-24-20(23)18-15-12-11-14-17(18)19(21)22/h11-12,14-15H,2-10,13,16H2,1H3,(H,21,22)

InChIKey

WGQVJOPQTOUKDI-UHFFFAOYSA-N

Compound name

2-dodecoxycarbonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 594
Patents: 334.21442 Da
Monoisotopic Mass: 7.5
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]+	335.221696	185.3
[M+Na]+	357.203638	188.3
[M-H]-	333.207144	185.8
[M+NH4]+	352.248243	198.1
[M+K]+	373.177578	184.8
[M+H-H2O]+	317.211680	177.5
[M+HCOO]-	379.212621	203.8
[M+CH3COO]-	393.228271	210.2
[M+Na-2H]-	355.189086	183.9
[M]+	334.21387142	190.6
[M]-	334.21496858	190.6

Literature stripe

literature stripe

Patent stripe

patents stripe