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
2
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]+ 264.053636 157.2
[M+Na]+ 286.035578 160.2
[M-H]- 262.039084 153.9
[M+NH4]+ 281.080183 171.4
[M+K]+ 302.009518 159.2
[M+H-H2O]+ 246.043620 151.1
[M+HCOO]- 308.044561 169.3
[M+CH3COO]- 322.060211 192.6
[M+Na-2H]- 284.021026 153.6
[M]+ 263.04581142 159.4
[M]- 263.04690858 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.