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

4
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

No literature data available for this compound.

Patent stripe

patents stripe