CID 201534

6188-78-9

Structural Information

Molecular Formula

C₁₆H₃₀O₄S

SMILES

CCCCCCCCCCCCSC(CC(=O)O)C(=O)O

InChI

InChI=1S/C16H30O4S/c1-2-3-4-5-6-7-8-9-10-11-12-21-14(16(19)20)13-15(17)18/h14H,2-13H2,1H3,(H,17,18)(H,19,20)

InChIKey

RCBWERUHDMBSFV-UHFFFAOYSA-N

Compound name

2-dodecylsulfanylbutanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
Patents: 318.1865 Da
Monoisotopic Mass: 5.6
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]+	319.19378	180.0
[M+Na]+	341.17572	184.8
[M+NH4]+	336.22032	184.0
[M+K]+	357.14966	178.6
[M-H]-	317.17922	176.0
[M+Na-2H]-	339.16117	177.5
[M]+	318.18595	179.4
[M]-	318.18705	179.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe