CID 82166

Heptadecyl sulfate

Structural Information

Molecular Formula

C₁₇H₃₆O₄S

SMILES

CCCCCCCCCCCCCCCCCOS(=O)(=O)O

InChI

InChI=1S/C17H36O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-22(18,19)20/h2-17H2,1H3,(H,18,19,20)

InChIKey

KGIBGHABTNQVJX-UHFFFAOYSA-N

Compound name

heptadecyl hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 807
Patents: 336.23343 Da
Monoisotopic Mass: 7.5
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]+	337.240706	185.2
[M+Na]+	359.222648	187.8
[M-H]-	335.226154	182.1
[M+NH4]+	354.267253	198.8
[M+K]+	375.196588	183.8
[M+H-H2O]+	319.230690	178.5
[M+HCOO]-	381.231631	198.3
[M+CH3COO]-	395.247281	207.8
[M+Na-2H]-	357.208096	183.9
[M]+	336.23288142	194.6
[M]-	336.23397858	194.6

Literature stripe

literature stripe

Patent stripe

patents stripe