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
2
Annotation Hits

0
References

32
Patents

162.07146 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.078736 135.8
[M+Na]+ 185.060678 142.6
[M-H]- 161.064184 135.0
[M+NH4]+ 180.105283 156.6
[M+K]+ 201.034618 141.2
[M+H-H2O]+ 145.068720 131.6
[M+HCOO]- 207.069661 150.5
[M+CH3COO]- 221.085311 174.9
[M+Na-2H]- 183.046126 137.9
[M]+ 162.07091142 138.6
[M]- 162.07200858 138.6
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