CID 11195974

Propanoyl chloride, 3,3'-dithiobis-

Structural Information

Molecular Formula

C₆H₈Cl₂O₂S₂

SMILES

C(CSSCCC(=O)Cl)C(=O)Cl

InChI

InChI=1S/C6H8Cl2O2S2/c7-5(9)1-3-11-12-4-2-6(8)10/h1-4H2

InChIKey

VURCJRMYKFUQSW-UHFFFAOYSA-N

Compound name

3-[(3-chloro-3-oxopropyl)disulfanyl]propanoyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 178
Patents: 245.93428 Da
Monoisotopic Mass: 1.9
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]+	246.94156	143.0
[M+Na]+	268.92350	150.3
[M-H]-	244.92700	143.2
[M+NH4]+	263.96810	161.9
[M+K]+	284.89744	145.0
[M+H-H2O]+	228.93154	140.4
[M+HCOO]-	290.93248	145.0
[M+CH3COO]-	304.94813	188.1
[M+Na-2H]-	266.90895	141.4
[M]+	245.93373	149.3
[M]-	245.93483	149.3

Literature stripe

literature stripe

Patent stripe

patents stripe