CID 407197

4-ethoxy-1-pentanesulfonic acid

Structural Information

Molecular Formula

C₇H₁₆O₄S

SMILES

CCOC(C)CCCS(=O)(=O)O

InChI

InChI=1S/C7H16O4S/c1-3-11-7(2)5-4-6-12(8,9)10/h7H,3-6H2,1-2H3,(H,8,9,10)

InChIKey

XHEQMXPLAXQTIZ-UHFFFAOYSA-N

Compound name

4-ethoxypentane-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 196.07693 Da
Monoisotopic Mass: 0.5
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]+	197.08421	141.7
[M+Na]+	219.06615	148.3
[M-H]-	195.06965	140.6
[M+NH4]+	214.11075	160.8
[M+K]+	235.04009	147.2
[M+H-H2O]+	179.07419	137.0
[M+HCOO]-	241.07513	156.9
[M+CH3COO]-	255.09078	178.8
[M+Na-2H]-	217.05160	144.0
[M]+	196.07638	146.7
[M]-	196.07748	146.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe