CID 18279

Ns00123562

Structural Information

Molecular Formula

C₁₂H₂₄O₅S

SMILES

CCCCCCCCCCC(C(=O)O)S(=O)(=O)O

InChI

InChI=1S/C12H24O5S/c1-2-3-4-5-6-7-8-9-10-11(12(13)14)18(15,16)17/h11H,2-10H2,1H3,(H,13,14)(H,15,16,17)

InChIKey

MRTWZIXSCCETHN-UHFFFAOYSA-N

Compound name

2-sulfododecanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1135
Patents: 280.13443 Da
Monoisotopic Mass: 3.8
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]+	281.141706	165.7
[M+Na]+	303.123648	169.5
[M-H]-	279.127154	162.2
[M+NH4]+	298.168253	180.4
[M+K]+	319.097588	166.7
[M+H-H2O]+	263.131690	160.2
[M+HCOO]-	325.132631	177.2
[M+CH3COO]-	339.148281	193.2
[M+Na-2H]-	301.109096	164.4
[M]+	280.13388142	170.8
[M]-	280.13497858	170.8

Literature stripe

literature stripe

Patent stripe

patents stripe