CID 168673

Einecs 271-916-8

Structural Information

Molecular Formula

C₁₀H₂₀O₂S

SMILES

CC(C)CCCCCSCC(=O)O

InChI

InChI=1S/C10H20O2S/c1-9(2)6-4-3-5-7-13-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)

InChIKey

BMERATFCZJMABE-UHFFFAOYSA-N

Compound name

2-(6-methylheptylsulfanyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 259
Patents: 204.11841 Da
Monoisotopic Mass: 3.6
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]+	205.12569	149.3
[M+Na]+	227.10763	157.1
[M+NH4]+	222.15223	156.2
[M+K]+	243.08157	150.2
[M-H]-	203.11113	147.7
[M+Na-2H]-	225.09308	150.0
[M]+	204.11786	150.1
[M]-	204.11896	150.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe