CID 3046208

S-(n-propylcarbamoyl)-n-acetylcysteine

Structural Information

Molecular Formula
C9H16N2O4S
SMILES
CCCNC(=O)OC(=O)[C@H](CS)NC(=O)C
InChI
InChI=1S/C9H16N2O4S/c1-3-4-10-9(14)15-8(13)7(5-16)11-6(2)12/h7,16H,3-5H2,1-2H3,(H,10,14)(H,11,12)/t7-/m0/s1
InChIKey
XXLMCIQHOWWTCM-ZETCQYMHSA-N
Compound name
propylcarbamoyl (2R)-2-acetamido-3-sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.08308 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.09036 157.3
[M+Na]+ 271.07230 160.9
[M-H]- 247.07580 157.0
[M+NH4]+ 266.11690 173.9
[M+K]+ 287.04624 160.6
[M+H-H2O]+ 231.08034 150.5
[M+HCOO]- 293.08128 173.8
[M+CH3COO]- 307.09693 196.0
[M+Na-2H]- 269.05775 155.7
[M]+ 248.08253 160.6
[M]- 248.08363 160.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.