CID 182643

Heptyl sulfate

Structural Information

Molecular Formula

C₇H₁₆O₄S

SMILES

CCCCCCCOS(=O)(=O)O

InChI

InChI=1S/C7H16O4S/c1-2-3-4-5-6-7-11-12(8,9)10/h2-7H2,1H3,(H,8,9,10)

InChIKey

MIHVYISIUZTFER-UHFFFAOYSA-N

Compound name

heptyl hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 531
Patents: 196.07693 Da
Monoisotopic Mass: 2.0
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]+	197.084206	141.7
[M+Na]+	219.066148	148.6
[M-H]-	195.069654	140.5
[M+NH4]+	214.110753	160.9
[M+K]+	235.040088	147.0
[M+H-H2O]+	179.074190	136.9
[M+HCOO]-	241.075131	158.0
[M+CH3COO]-	255.090781	178.0
[M+Na-2H]-	217.051596	145.1
[M]+	196.07638142	147.4
[M]-	196.07747858	147.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe