CID 81377

Diisopropyl azelate

Structural Information

Molecular Formula

C₁₅H₂₈O₄

SMILES

CC(C)OC(=O)CCCCCCCC(=O)OC(C)C

InChI

InChI=1S/C15H28O4/c1-12(2)18-14(16)10-8-6-5-7-9-11-15(17)19-13(3)4/h12-13H,5-11H2,1-4H3

InChIKey

MCQNUBHLBYBDRS-UHFFFAOYSA-N

Compound name

dipropan-2-yl nonanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 120
Patents: 272.19876 Da
Monoisotopic Mass: 3.8
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]+	273.206036	170.3
[M+Na]+	295.187978	173.6
[M-H]-	271.191484	169.3
[M+NH4]+	290.232583	186.6
[M+K]+	311.161918	173.7
[M+H-H2O]+	255.196020	164.2
[M+HCOO]-	317.196961	188.6
[M+CH3COO]-	331.212611	202.3
[M+Na-2H]-	293.173426	167.7
[M]+	272.19821142	176.7
[M]-	272.19930858	176.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe