CID 55672

2-(propylsulfanyl)acetic acid

Structural Information

Molecular Formula

C₅H₁₀O₂S

SMILES

CCCSCC(=O)O

InChI

InChI=1S/C5H10O2S/c1-2-3-8-4-5(6)7/h2-4H2,1H3,(H,6,7)

InChIKey

ZLAIUYZHCQJJCE-UHFFFAOYSA-N

Compound name

2-propylsulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 111
Patents: 134.04015 Da
Monoisotopic Mass: 1.4
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	126.4
[M+Na]+	157.029368	133.5
[M-H]-	133.032874	125.6
[M+NH4]+	152.073973	148.1
[M+K]+	173.003308	132.3
[M+H-H2O]+	117.037410	121.9
[M+HCOO]-	179.038351	143.1
[M+CH3COO]-	193.054001	169.2
[M+Na-2H]-	155.014816	128.7
[M]+	134.03960142	129.0
[M]-	134.04069858	129.0

Literature stripe

literature stripe

Patent stripe

patents stripe