CID 12035

N-acetyl-l-cysteine

Structural Information

Molecular Formula
C5H9NO3S
SMILES
CC(=O)N[C@@H](CS)C(=O)O
InChI
InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1
InChIKey
PWKSKIMOESPYIA-BYPYZUCNSA-N
Compound name
(2R)-2-acetamido-3-sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

20966
References

154766
Patents

163.03032 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.037596 133.4
[M+Na]+ 186.019538 139.1
[M-H]- 162.023044 132.4
[M+NH4]+ 181.064143 153.1
[M+K]+ 201.993478 138.5
[M+H-H2O]+ 146.027580 128.2
[M+HCOO]- 208.028521 149.3
[M+CH3COO]- 222.044171 176.3
[M+Na-2H]- 184.004986 133.7
[M]+ 163.02977142 134.4
[M]- 163.03086858 134.4
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