CID 53694701

Cobicistat metabolite m2-1

Structural Information

Molecular Formula
C6H6N2O3S
SMILES
C1=C(SC=N1)C(=O)NCC(=O)O
InChI
InChI=1S/C6H6N2O3S/c9-5(10)2-8-6(11)4-1-7-3-12-4/h1,3H,2H2,(H,8,11)(H,9,10)
InChIKey
KDRWHGXQEHSEFF-UHFFFAOYSA-N
Compound name
2-(1,3-thiazole-5-carbonylamino)acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

186.00992 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.01720 137.2
[M+Na]+ 208.99914 144.6
[M-H]- 185.00264 138.6
[M+NH4]+ 204.04374 156.6
[M+K]+ 224.97308 142.8
[M+H-H2O]+ 169.00718 131.0
[M+HCOO]- 231.00812 155.4
[M+CH3COO]- 245.02377 176.4
[M+Na-2H]- 206.98459 139.0
[M]+ 186.00937 138.3
[M]- 186.01047 138.3
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