CID 132277

S-(3-oxopropyl)-n-acetylcysteine

Structural Information

Molecular Formula
C8H13NO4S
SMILES
CC(=O)N[C@@H](CSCCC=O)C(=O)O
InChI
InChI=1S/C8H13NO4S/c1-6(11)9-7(8(12)13)5-14-4-2-3-10/h3,7H,2,4-5H2,1H3,(H,9,11)(H,12,13)/t7-/m0/s1
InChIKey
OOMVCGSUXLINOO-ZETCQYMHSA-N
Compound name
(2R)-2-acetamido-3-(3-oxopropylsulfanyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

18
Patents

219.05653 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.06381 148.4
[M+Na]+ 242.04575 153.0
[M-H]- 218.04925 146.8
[M+NH4]+ 237.09035 165.7
[M+K]+ 258.01969 151.5
[M+H-H2O]+ 202.05379 142.4
[M+HCOO]- 264.05473 163.8
[M+CH3COO]- 278.07038 186.5
[M+Na-2H]- 240.03120 147.5
[M]+ 219.05598 151.2
[M]- 219.05708 151.2
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