CID 74913

Diisopentyl carbonate

Structural Information

Molecular Formula

C₁₁H₂₂O₃

SMILES

CC(C)CCOC(=O)OCCC(C)C

InChI

InChI=1S/C11H22O3/c1-9(2)5-7-13-11(12)14-8-6-10(3)4/h9-10H,5-8H2,1-4H3

InChIKey

DWWPOAYNAWHBKI-UHFFFAOYSA-N

Compound name

bis(3-methylbutyl) carbonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 565
Patents: 202.15689 Da
Monoisotopic Mass: 3.9
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]+	203.164166	150.6
[M+Na]+	225.146108	155.6
[M-H]-	201.149614	150.4
[M+NH4]+	220.190713	170.0
[M+K]+	241.120048	156.3
[M+H-H2O]+	185.154150	145.3
[M+HCOO]-	247.155091	170.8
[M+CH3COO]-	261.170741	188.5
[M+Na-2H]-	223.131556	151.3
[M]+	202.15634142	155.4
[M]-	202.15743858	155.4

Literature stripe

literature stripe

Patent stripe

patents stripe