CID 20849151

Nac-ocpc

Structural Information

Molecular Formula
C9H13NO6S
SMILES
CC(=O)N[C@@H](CSCCC(=O)C(=O)O)C(=O)O
InChI
InChI=1S/C9H13NO6S/c1-5(11)10-6(8(13)14)4-17-3-2-7(12)9(15)16/h6H,2-4H2,1H3,(H,10,11)(H,13,14)(H,15,16)/t6-/m0/s1
InChIKey
AHFWWWFNCBRMIV-LURJTMIESA-N
Compound name
4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

0
Patents

263.04636 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.05364 158.4
[M+Na]+ 286.03558 161.6
[M+NH4]+ 281.08018 160.9
[M+K]+ 302.00952 160.1
[M-H]- 262.03908 152.7
[M+Na-2H]- 284.02103 155.5
[M]+ 263.04581 156.7
[M]- 263.04691 156.7
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

No patent data available for this compound.