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]+ 208.10019 148.3
[M+Na]+ 230.08213 151.9
[M-H]- 206.08563 144.6
[M+NH4]+ 225.12673 165.2
[M+K]+ 246.05607 149.9
[M+H-H2O]+ 190.09017 142.6
[M+HCOO]- 252.09111 160.9
[M+CH3COO]- 266.10676 183.8
[M+Na-2H]- 228.06758 145.6
[M]+ 207.09236 148.2
[M]- 207.09346 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.