CID 18428919

Diphenyl nonanedioate

Structural Information

Molecular Formula

C₂₁H₂₄O₄

SMILES

C1=CC=C(C=C1)OC(=O)CCCCCCCC(=O)OC2=CC=CC=C2

InChI

InChI=1S/C21H24O4/c22-20(24-18-12-6-4-7-13-18)16-10-2-1-3-11-17-21(23)25-19-14-8-5-9-15-19/h4-9,12-15H,1-3,10-11,16-17H2

InChIKey

OPDNNKCDHDLBCJ-UHFFFAOYSA-N

Compound name

diphenyl nonanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 83
Patents: 340.16745 Da
Monoisotopic Mass: 5.3
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]+	341.174726	184.1
[M+Na]+	363.156668	187.4
[M-H]-	339.160174	189.3
[M+NH4]+	358.201273	196.6
[M+K]+	379.130608	184.0
[M+H-H2O]+	323.164710	174.8
[M+HCOO]-	385.165651	205.3
[M+CH3COO]-	399.181301	209.7
[M+Na-2H]-	361.142116	185.8
[M]+	340.16690142	188.4
[M]-	340.16799858	188.4

Literature stripe

literature stripe

Patent stripe

patents stripe