CID 70471

Butyl sulfate

Structural Information

Molecular Formula

C₄H₁₀O₄S

SMILES

CCCCOS(=O)(=O)O

InChI

InChI=1S/C4H10O4S/c1-2-3-4-8-9(5,6)7/h2-4H2,1H3,(H,5,6,7)

InChIKey

ZTHQBROSBNNGPU-UHFFFAOYSA-N

Compound name

butyl hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 14643
Patents: 154.02998 Da
Monoisotopic Mass: 0.4
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]+	155.03726	128.3
[M+Na]+	177.01920	136.5
[M-H]-	153.02270	127.7
[M+NH4]+	172.06380	149.2
[M+K]+	192.99314	135.6
[M+H-H2O]+	137.02724	124.1
[M+HCOO]-	199.02818	145.5
[M+CH3COO]-	213.04383	168.9
[M+Na-2H]-	175.00465	133.1
[M]+	154.02943	132.8
[M]-	154.03053	132.8

Literature stripe

literature stripe

Patent stripe

patents stripe