CID 440312

3-sulfanyl-2-(sulfanylmethyl)propanoic acid

Structural Information

Molecular Formula

C₄H₈O₂S₂

SMILES

C(C(CS)C(=O)O)S

InChI

InChI=1S/C4H8O2S2/c5-4(6)3(1-7)2-8/h3,7-8H,1-2H2,(H,5,6)

InChIKey

KRHAHEQEKNJCSD-UHFFFAOYSA-N

Compound name

3-sulfanyl-2-(sulfanylmethyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 1169
Patents: 151.99657 Da
Monoisotopic Mass: 0.3
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]+	153.00385	127.6
[M+Na]+	174.98579	134.4
[M-H]-	150.98929	126.6
[M+NH4]+	170.03039	148.3
[M+K]+	190.95973	132.2
[M+H-H2O]+	134.99383	122.9
[M+HCOO]-	196.99477	137.4
[M+CH3COO]-	211.01042	172.2
[M+Na-2H]-	172.97124	127.0
[M]+	151.99602	129.8
[M]-	151.99712	129.8

Literature stripe

literature stripe

Patent stripe

patents stripe