CID 45082507

S-(acetaldehyde)-l-cysteine

Structural Information

Molecular Formula
C5H9NO3S
SMILES
C(C=O)SC[C@@H](C(=O)O)N
InChI
InChI=1S/C5H9NO3S/c6-4(5(8)9)3-10-2-1-7/h1,4H,2-3,6H2,(H,8,9)/t4-/m0/s1
InChIKey
DRZHETASIKUFOK-BYPYZUCNSA-N
Compound name
(2R)-2-amino-3-(2-oxoethylsulfanyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

163.03032 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.037596 133.2
[M+Na]+ 186.019538 139.1
[M-H]- 162.023044 131.5
[M+NH4]+ 181.064143 152.6
[M+K]+ 201.993478 137.6
[M+H-H2O]+ 146.027580 127.9
[M+HCOO]- 208.028521 149.5
[M+CH3COO]- 222.044171 175.4
[M+Na-2H]- 184.004986 133.6
[M]+ 163.02977142 133.9
[M]- 163.03086858 133.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe