CID 24710674

2-[(2-methylprop-2-en-1-yl)sulfanyl]acetic acid

Structural Information

Molecular Formula

C₆H₁₀O₂S

SMILES

CC(=C)CSCC(=O)O

InChI

InChI=1S/C6H10O2S/c1-5(2)3-9-4-6(7)8/h1,3-4H2,2H3,(H,7,8)

InChIKey

ZJWLYGJIHCBEQW-UHFFFAOYSA-N

Compound name

2-(2-methylprop-2-enylsulfanyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 146.04015 Da
Monoisotopic Mass: 1.7
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]+	147.047426	129.9
[M+Na]+	169.029368	136.6
[M-H]-	145.032874	129.0
[M+NH4]+	164.073973	151.0
[M+K]+	185.003308	135.0
[M+H-H2O]+	129.037410	125.4
[M+HCOO]-	191.038351	145.5
[M+CH3COO]-	205.054001	172.2
[M+Na-2H]-	167.014816	130.6
[M]+	146.03960142	131.5
[M]-	146.04069858	131.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe