CID 17827929

Schembl3867280

Structural Information

Molecular Formula

C₅H₁₀O₂S₂

SMILES

CCSSCCC(=O)O

InChI

InChI=1S/C5H10O2S2/c1-2-8-9-4-3-5(6)7/h2-4H2,1H3,(H,6,7)

InChIKey

ZSFZRAMVCMXNSJ-UHFFFAOYSA-N

Compound name

3-(ethyldisulfanyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 166.01222 Da
Monoisotopic Mass: 0.8
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]+	167.019496	131.6
[M+Na]+	189.001438	138.3
[M-H]-	165.004944	130.3
[M+NH4]+	184.046043	151.8
[M+K]+	204.975378	135.3
[M+H-H2O]+	149.009480	126.6
[M+HCOO]-	211.010421	142.2
[M+CH3COO]-	225.026071	174.3
[M+Na-2H]-	186.986886	131.5
[M]+	166.01167142	134.7
[M]-	166.01276858	134.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe