CID 88657

Dimethyl 3,3'-trithiobispropionate

Structural Information

Molecular Formula

C₈H₁₄O₄S₃

SMILES

COC(=O)CCSSSCCC(=O)OC

InChI

InChI=1S/C8H14O4S3/c1-11-7(9)3-5-13-15-14-6-4-8(10)12-2/h3-6H2,1-2H3

InChIKey

PMGSPGRHLCPBHN-UHFFFAOYSA-N

Compound name

methyl 3-[(3-methoxy-3-oxopropyl)trisulfanyl]propanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 24
Patents: 270.00543 Da
Monoisotopic Mass: 1.0
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]+	271.01271	156.7
[M+Na]+	292.99465	161.5
[M-H]-	268.99815	155.2
[M+NH4]+	288.03925	172.6
[M+K]+	308.96859	157.0
[M+H-H2O]+	253.00269	150.2
[M+HCOO]-	315.00363	161.2
[M+CH3COO]-	329.01928	193.7
[M+Na-2H]-	290.98010	154.2
[M]+	270.00488	162.9
[M]-	270.00598	162.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe