CID 474193

1,2-propanedithiol, 3-ethoxy-

Structural Information

Molecular Formula

C₅H₁₂OS₂

SMILES

CCOCC(CS)S

InChI

InChI=1S/C5H12OS2/c1-2-6-3-5(8)4-7/h5,7-8H,2-4H2,1H3

InChIKey

LORHLLCTYJFTJA-UHFFFAOYSA-N

Compound name

3-ethoxypropane-1,2-dithiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 152.03296 Da
Monoisotopic Mass: 1.1
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	128.4
[M+Na]+	175.022178	135.5
[M-H]-	151.025684	128.8
[M+NH4]+	170.066783	150.2
[M+K]+	190.996118	133.8
[M+H-H2O]+	135.030220	123.4
[M+HCOO]-	197.031161	140.1
[M+CH3COO]-	211.046811	176.1
[M+Na-2H]-	173.007626	128.6
[M]+	152.03241142	132.7
[M]-	152.03350858	132.7

Literature stripe

literature stripe

Patent stripe

patents stripe