CID 14747182

Ns00062809

Structural Information

Molecular Formula

C₁₂H₂₆O₄S

SMILES

CCCCCCOS(=O)(=O)OCCCCCC

InChI

InChI=1S/C12H26O4S/c1-3-5-7-9-11-15-17(13,14)16-12-10-8-6-4-2/h3-12H2,1-2H3

InChIKey

QUJIVWINNPEYAS-UHFFFAOYSA-N

Compound name

dihexyl sulfate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1055
Patents: 266.15518 Da
Monoisotopic Mass: 4.4
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]+	267.162456	163.4
[M+Na]+	289.144398	168.7
[M-H]-	265.147904	162.8
[M+NH4]+	284.189003	180.6
[M+K]+	305.118338	166.7
[M+H-H2O]+	249.152440	157.4
[M+HCOO]-	311.153381	179.6
[M+CH3COO]-	325.169031	195.6
[M+Na-2H]-	287.129846	164.9
[M]+	266.15463142	172.9
[M]-	266.15572858	172.9

Literature stripe

literature stripe

Patent stripe

patents stripe