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]+ 229.064146 150.5
[M+Na]+ 251.046088 157.1
[M-H]- 227.049594 151.8
[M+NH4]+ 246.090693 168.4
[M+K]+ 267.020028 155.2
[M+H-H2O]+ 211.054130 144.2
[M+HCOO]- 273.055071 166.6
[M+CH3COO]- 287.070721 187.6
[M+Na-2H]- 249.031536 149.1
[M]+ 228.05632142 152.5
[M]- 228.05741858 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

literature stripe

Patent stripe

patents stripe