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 157.2
[M+Na]+ 286.03558 160.2
[M-H]- 262.03908 153.9
[M+NH4]+ 281.08018 171.4
[M+K]+ 302.00952 159.2
[M+H-H2O]+ 246.04362 151.1
[M+HCOO]- 308.04456 169.3
[M+CH3COO]- 322.06021 192.6
[M+Na-2H]- 284.02103 153.6
[M]+ 263.04581 159.4
[M]- 263.04691 159.4
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

No patent data available for this compound.