CID 58460047

Doravirine

Structural Information

Molecular Formula
C17H11ClF3N5O3
SMILES
CN1C(=NNC1=O)CN2C=CC(=C(C2=O)OC3=CC(=CC(=C3)C#N)Cl)C(F)(F)F
InChI
InChI=1S/C17H11ClF3N5O3/c1-25-13(23-24-16(25)28)8-26-3-2-12(17(19,20)21)14(15(26)27)29-11-5-9(7-22)4-10(18)6-11/h2-6H,8H2,1H3,(H,24,28)
InChIKey
ZIAOVIPSKUPPQW-UHFFFAOYSA-N
Compound name
3-chloro-5-[1-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)pyridin-3-yl]oxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

172
References

2720
Patents

425.05026 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.05754 188.8
[M+Na]+ 448.03948 202.1
[M-H]- 424.04298 187.3
[M+NH4]+ 443.08408 194.0
[M+K]+ 464.01342 193.7
[M+H-H2O]+ 408.04752 169.4
[M+HCOO]- 470.04846 195.4
[M+CH3COO]- 484.06411 229.0
[M+Na-2H]- 446.02493 187.5
[M]+ 425.04971 184.6
[M]- 425.05081 184.6
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