CID 112640743

Cobicistat metabolite m2-2

Structural Information

Molecular Formula
C9H12N2O3S2
SMILES
CC(=O)NC(CSCC1=CN=CS1)C(=O)O
InChI
InChI=1S/C9H12N2O3S2/c1-6(12)11-8(9(13)14)4-15-3-7-2-10-5-16-7/h2,5,8H,3-4H2,1H3,(H,11,12)(H,13,14)
InChIKey
YIKBPYNMVDFDPG-UHFFFAOYSA-N
Compound name
2-acetamido-3-(1,3-thiazol-5-ylmethylsulfanyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

260.02893 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.036206 156.6
[M+Na]+ 283.018148 162.2
[M-H]- 259.021654 157.1
[M+NH4]+ 278.062753 173.0
[M+K]+ 298.992088 158.8
[M+H-H2O]+ 243.026190 150.1
[M+HCOO]- 305.027131 166.9
[M+CH3COO]- 319.042781 191.0
[M+Na-2H]- 281.003596 154.3
[M]+ 260.02838142 159.1
[M]- 260.02947858 159.1
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.