CID 458298

3-(tert-butylsulfanyl)propanoic acid

Structural Information

Molecular Formula

C₇H₁₄O₂S

SMILES

CC(C)(C)SCCC(=O)O

InChI

InChI=1S/C7H14O2S/c1-7(2,3)10-5-4-6(8)9/h4-5H2,1-3H3,(H,8,9)

InChIKey

MMLQWAQADPXFSD-UHFFFAOYSA-N

Compound name

3-tert-butylsulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 162.07146 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]+	163.07874	135.8
[M+Na]+	185.06068	142.6
[M-H]-	161.06418	135.0
[M+NH4]+	180.10528	156.6
[M+K]+	201.03462	141.2
[M+H-H2O]+	145.06872	131.6
[M+HCOO]-	207.06966	150.5
[M+CH3COO]-	221.08531	174.9
[M+Na-2H]-	183.04613	137.9
[M]+	162.07091	138.6
[M]-	162.07201	138.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe