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

27
Patents

162.07146 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.07874 137.7
[M+Na]+ 185.06068 146.3
[M+NH4]+ 180.10528 145.1
[M+K]+ 201.03462 140.4
[M-H]- 161.06418 135.9
[M+Na-2H]- 183.04613 139.4
[M]+ 162.07091 138.7
[M]- 162.07201 138.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe