CID 109459

68541-04-8

Structural Information

Molecular Formula

C₄H₁₁NO₄S

SMILES

CCC(COS(=O)(=O)O)N

InChI

InChI=1S/C4H11NO4S/c1-2-4(5)3-9-10(6,7)8/h4H,2-3,5H2,1H3,(H,6,7,8)

InChIKey

UATUYFCJVAFDRY-UHFFFAOYSA-N

Compound name

2-aminobutyl hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 169.04088 Da
Monoisotopic Mass: -3.1
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]+	170.04816	132.5
[M+Na]+	192.03010	139.3
[M-H]-	168.03360	131.1
[M+NH4]+	187.07470	151.9
[M+K]+	208.00404	138.3
[M+H-H2O]+	152.03814	127.6
[M+HCOO]-	214.03908	148.9
[M+CH3COO]-	228.05473	174.1
[M+Na-2H]-	190.01555	135.5
[M]+	169.04033	134.3
[M]-	169.04143	134.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe