CID 68398

Pentyl sulfate

Structural Information

Molecular Formula

C₅H₁₂O₄S

SMILES

CCCCCOS(=O)(=O)O

InChI

InChI=1S/C5H12O4S/c1-2-3-4-5-9-10(6,7)8/h2-5H2,1H3,(H,6,7,8)

InChIKey

ZIRHAFGGEBQZKX-UHFFFAOYSA-N

Compound name

pentyl hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 2816
Patents: 168.04562 Da
Monoisotopic Mass: 1.0
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]+	169.05290	132.8
[M+Na]+	191.03484	140.5
[M-H]-	167.03834	132.0
[M+NH4]+	186.07944	153.1
[M+K]+	207.00878	139.4
[M+H-H2O]+	151.04288	128.4
[M+HCOO]-	213.04382	149.7
[M+CH3COO]-	227.05947	172.0
[M+Na-2H]-	189.02029	137.1
[M]+	168.04507	137.7
[M]-	168.04617	137.7

Literature stripe

literature stripe

Patent stripe

patents stripe