CID 10493748

117651-91-9

Structural Information

Molecular Formula

C₁₂H₁₈O₂S₃

SMILES

CC(=C)C(=O)SCCSCCSC(=O)C(=C)C

InChI

InChI=1S/C12H18O2S3/c1-9(2)11(13)16-7-5-15-6-8-17-12(14)10(3)4/h1,3,5-8H2,2,4H3

InChIKey

LBROROBTVMUJEB-UHFFFAOYSA-N

Compound name

S-[2-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]ethyl] 2-methylprop-2-enethioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 365
Patents: 290.0469 Da
Monoisotopic Mass: 3.7
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]+	291.054176	164.1
[M+Na]+	313.036118	167.7
[M-H]-	289.039624	162.3
[M+NH4]+	308.080723	179.2
[M+K]+	329.010058	161.3
[M+H-H2O]+	273.044160	157.6
[M+HCOO]-	335.045101	165.0
[M+CH3COO]-	349.060751	201.2
[M+Na-2H]-	311.021566	157.9
[M]+	290.04635142	166.7
[M]-	290.04744858	166.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe