CID 474246

Benzoate deriv.

Structural Information

Molecular Formula

C₁₀H₁₂O₂S₂

SMILES

C1=CC=C(C=C1)C(=O)OC(CS)CS

InChI

InChI=1S/C10H12O2S2/c11-10(12-9(6-13)7-14)8-4-2-1-3-5-8/h1-5,9,13-14H,6-7H2

InChIKey

CTDUKKVWZBTNDR-UHFFFAOYSA-N

Compound name

1,3-bis(sulfanyl)propan-2-yl benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 228.02788 Da
Monoisotopic Mass: 3.0
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]+	229.03516	147.1
[M+Na]+	251.01710	153.7
[M-H]-	227.02060	150.3
[M+NH4]+	246.06170	165.6
[M+K]+	266.99104	150.4
[M+H-H2O]+	211.02514	140.9
[M+HCOO]-	273.02608	158.7
[M+CH3COO]-	287.04173	187.1
[M+Na-2H]-	249.00255	147.1
[M]+	228.02733	151.0
[M]-	228.02843	151.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe