CID 14181801

87123-08-8

Structural Information

Molecular Formula

C₅H₁₀O₂S

SMILES

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

InChI

InChI=1S/C5H10O2S/c1-5(2,8)4(6)7-3/h8H,1-3H3

InChIKey

VLBKKPXFGMZCOX-UHFFFAOYSA-N

Compound name

methyl 2-methyl-2-sulfanylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 155
Patents: 134.04015 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]+	135.047426	126.0
[M+Na]+	157.029368	134.0
[M-H]-	133.032874	127.0
[M+NH4]+	152.073973	148.6
[M+K]+	173.003308	134.2
[M+H-H2O]+	117.037410	122.0
[M+HCOO]-	179.038351	142.8
[M+CH3COO]-	193.054001	171.6
[M+Na-2H]-	155.014816	129.5
[M]+	134.03960142	130.0
[M]-	134.04069858	130.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe