CID 102486320

3-sulfanylpentan-1-ol-l-cysteine

Structural Information

Molecular Formula
C8H17NO3S
SMILES
CCC(CCO)SC[C@@H](C(=O)O)N
InChI
InChI=1S/C8H17NO3S/c1-2-6(3-4-10)13-5-7(9)8(11)12/h6-7,10H,2-5,9H2,1H3,(H,11,12)/t6?,7-/m0/s1
InChIKey
DAWUNVINPBLNRY-MLWJPKLSSA-N
Compound name
(2R)-2-amino-3-(1-hydroxypentan-3-ylsulfanyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

207.09291 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.100186 148.3
[M+Na]+ 230.082128 151.9
[M-H]- 206.085634 144.6
[M+NH4]+ 225.126733 165.2
[M+K]+ 246.056068 149.9
[M+H-H2O]+ 190.090170 142.6
[M+HCOO]- 252.091111 160.9
[M+CH3COO]- 266.106761 183.8
[M+Na-2H]- 228.067576 145.6
[M]+ 207.09236142 148.2
[M]- 207.09345858 148.2
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

No patent data available for this compound.