CID 13163412

2-(butylsulfanyl)propanoic acid

Structural Information

Molecular Formula

C₇H₁₄O₂S

SMILES

CCCCSC(C)C(=O)O

InChI

InChI=1S/C7H14O2S/c1-3-4-5-10-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)

InChIKey

VVXUMDXOTNQMQQ-UHFFFAOYSA-N

Compound name

2-butylsulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 132
Patents: 162.07146 Da
Monoisotopic Mass: 2.1
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]+	163.078736	135.7
[M+Na]+	185.060678	141.7
[M-H]-	161.064184	134.6
[M+NH4]+	180.105283	156.2
[M+K]+	201.034618	140.4
[M+H-H2O]+	145.068720	130.9
[M+HCOO]-	207.069661	150.7
[M+CH3COO]-	221.085311	176.1
[M+Na-2H]-	183.046126	135.8
[M]+	162.07091142	138.4
[M]-	162.07200858	138.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe