CID 3015888

37032-07-8

Structural Information

Molecular Formula

C₅H₁₂OS₂

SMILES

CCSCS(=O)CC

InChI

InChI=1S/C5H12OS2/c1-3-7-5-8(6)4-2/h3-5H2,1-2H3

InChIKey

NWBCRWCKZUXDNV-UHFFFAOYSA-N

Compound name

1-(ethylsulfinylmethylsulfanyl)ethane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 73
Patents: 152.03296 Da
Monoisotopic Mass: 0.7
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]+	153.040236	128.0
[M+Na]+	175.022178	135.3
[M-H]-	151.025684	128.4
[M+NH4]+	170.066783	149.7
[M+K]+	190.996118	133.0
[M+H-H2O]+	135.030220	123.0
[M+HCOO]-	197.031161	139.8
[M+CH3COO]-	211.046811	175.2
[M+Na-2H]-	173.007626	128.1
[M]+	152.03241142	131.6
[M]-	152.03350858	131.6

Literature stripe

literature stripe

Patent stripe

patents stripe