CID 69479782

Cobicistat metabolite m9.1

Structural Information

Molecular Formula
C9H12N2O3S
SMILES
CC(C)C1=NC(=CS1)C(=O)NCC(=O)O
InChI
InChI=1S/C9H12N2O3S/c1-5(2)9-11-6(4-15-9)8(14)10-3-7(12)13/h4-5H,3H2,1-2H3,(H,10,14)(H,12,13)
InChIKey
BWDRJRJFORADED-UHFFFAOYSA-N
Compound name
2-[(2-propan-2-yl-1,3-thiazole-4-carbonyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

228.05687 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.06415 150.5
[M+Na]+ 251.04609 157.1
[M-H]- 227.04959 151.8
[M+NH4]+ 246.09069 168.4
[M+K]+ 267.02003 155.2
[M+H-H2O]+ 211.05413 144.2
[M+HCOO]- 273.05507 166.6
[M+CH3COO]- 287.07072 187.6
[M+Na-2H]- 249.03154 149.1
[M]+ 228.05632 152.5
[M]- 228.05742 152.5
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

patents stripe