CID 24761

2-dodecoxyethyl hydrogen sulfate

Structural Information

Molecular Formula

C₁₄H₃₀O₅S

SMILES

CCCCCCCCCCCCOCCOS(=O)(=O)O

InChI

InChI=1S/C14H30O5S/c1-2-3-4-5-6-7-8-9-10-11-12-18-13-14-19-20(15,16)17/h2-14H2,1H3,(H,15,16,17)

InChIKey

QTDIEDOANJISNP-UHFFFAOYSA-N

Compound name

2-dodecoxyethyl hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 56
References: 10989
Patents: 310.1814 Da
Monoisotopic Mass: 4.6
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]+	311.188676	175.1
[M+Na]+	333.170618	178.7
[M-H]-	309.174124	172.5
[M+NH4]+	328.215223	189.6
[M+K]+	349.144558	175.9
[M+H-H2O]+	293.178660	168.7
[M+HCOO]-	355.179601	189.4
[M+CH3COO]-	369.195251	200.9
[M+Na-2H]-	331.156066	175.4
[M]+	310.18085142	184.8
[M]-	310.18194858	184.8

Literature stripe

literature stripe

Patent stripe

patents stripe