CID 44148403

77223-49-5

Structural Information

Molecular Formula

C₁₂H₂₂O₄S₂

SMILES

CC(C)C(C(C)(C)COC(=O)CS)OC(=O)CS

InChI

InChI=1S/C12H22O4S2/c1-8(2)11(16-10(14)6-18)12(3,4)7-15-9(13)5-17/h8,11,17-18H,5-7H2,1-4H3

InChIKey

JYUDRJYWUHFMEJ-UHFFFAOYSA-N

Compound name

[2,2,4-trimethyl-3-(2-sulfanylacetyl)oxypentyl] 2-sulfanylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 294.09595 Da
Monoisotopic Mass: 3.2
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]+	295.103226	167.7
[M+Na]+	317.085168	171.2
[M-H]-	293.088674	166.8
[M+NH4]+	312.129773	183.2
[M+K]+	333.059108	169.7
[M+H-H2O]+	277.093210	161.7
[M+HCOO]-	339.094151	173.8
[M+CH3COO]-	353.109801	201.8
[M+Na-2H]-	315.070616	163.5
[M]+	294.09540142	174.9
[M]-	294.09649858	174.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe