CID 10130120

S-acetyl-cysteine

Structural Information

Molecular Formula
C5H9NO3S
SMILES
CC(=O)SC[C@@H](C(=O)O)N
InChI
InChI=1S/C5H9NO3S/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1
InChIKey
XCIRMLHOFVDUDP-BYPYZUCNSA-N
Compound name
(2R)-3-acetylsulfanyl-2-aminopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

369
Patents

163.03032 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.037596 133.8
[M+Na]+ 186.019538 139.6
[M-H]- 162.023044 132.3
[M+NH4]+ 181.064143 153.3
[M+K]+ 201.993478 138.5
[M+H-H2O]+ 146.027580 128.6
[M+HCOO]- 208.028521 149.1
[M+CH3COO]- 222.044171 175.7
[M+Na-2H]- 184.004986 133.1
[M]+ 163.02977142 133.8
[M]- 163.03086858 133.8
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