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]+ 261.03621 156.6
[M+Na]+ 283.01815 162.2
[M-H]- 259.02165 157.1
[M+NH4]+ 278.06275 173.0
[M+K]+ 298.99209 158.8
[M+H-H2O]+ 243.02619 150.1
[M+HCOO]- 305.02713 166.9
[M+CH3COO]- 319.04278 191.0
[M+Na-2H]- 281.00360 154.3
[M]+ 260.02838 159.1
[M]- 260.02948 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.