CID 86274493

474746-06-0

Structural Information

Molecular Formula

C₁₁H₁₂O₂S₂

SMILES

CC(C(=O)OC)SC(=S)C1=CC=CC=C1

InChI

InChI=1S/C11H12O2S2/c1-8(10(12)13-2)15-11(14)9-6-4-3-5-7-9/h3-8H,1-2H3

InChIKey

WPFPXUQEUXJYHU-UHFFFAOYSA-N

Compound name

methyl 2-(benzenecarbonothioylsulfanyl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 132
Patents: 240.02788 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]+	241.03516	150.9
[M+Na]+	263.01710	157.1
[M-H]-	239.02060	154.0
[M+NH4]+	258.06170	168.8
[M+K]+	278.99104	153.4
[M+H-H2O]+	223.02514	144.7
[M+HCOO]-	285.02608	161.3
[M+CH3COO]-	299.04173	189.4
[M+Na-2H]-	261.00255	149.5
[M]+	240.02733	153.9
[M]-	240.02843	153.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe