CID 13459933

Diamyl sulfate

Structural Information

Molecular Formula

C₁₀H₂₂O₄S

SMILES

CCCCCOS(=O)(=O)OCCCCC

InChI

InChI=1S/C10H22O4S/c1-3-5-7-9-13-15(11,12)14-10-8-6-4-2/h3-10H2,1-2H3

InChIKey

GAFRWLVTHPVQGK-UHFFFAOYSA-N

Compound name

dipentyl sulfate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23447
Patents: 238.12389 Da
Monoisotopic Mass: 3.3
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]+	239.13117	154.6
[M+Na]+	261.11311	160.7
[M-H]-	237.11661	154.3
[M+NH4]+	256.15771	172.9
[M+K]+	277.08705	159.2
[M+H-H2O]+	221.12115	149.0
[M+HCOO]-	283.12209	171.4
[M+CH3COO]-	297.13774	189.6
[M+Na-2H]-	259.09856	157.0
[M]+	238.12334	163.3
[M]-	238.12444	163.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe