CID 116722

Diisobutyl hexahydrophthalate

Structural Information

Molecular Formula

C₁₆H₂₈O₄

SMILES

CC(C)COC(=O)C1CCCCC1C(=O)OCC(C)C

InChI

InChI=1S/C16H28O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h11-14H,5-10H2,1-4H3

InChIKey

QUKHPBOCBWDYMW-UHFFFAOYSA-N

Compound name

bis(2-methylpropyl) cyclohexane-1,2-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 476
Patents: 284.19876 Da
Monoisotopic Mass: 4.2
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]+	285.206036	170.5
[M+Na]+	307.187978	172.4
[M-H]-	283.191484	172.4
[M+NH4]+	302.232583	186.0
[M+K]+	323.161918	172.4
[M+H-H2O]+	267.196020	164.1
[M+HCOO]-	329.196961	185.7
[M+CH3COO]-	343.212611	203.2
[M+Na-2H]-	305.173426	166.7
[M]+	284.19821142	170.8
[M]-	284.19930858	170.8

Literature stripe

literature stripe

Patent stripe

patents stripe