CID 65013

Emivirine

Structural Information

Molecular Formula
C17H22N2O3
SMILES
CCOCN1C(=C(C(=O)NC1=O)C(C)C)CC2=CC=CC=C2
InChI
InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)
InChIKey
MLILORUFDVLTSP-UHFFFAOYSA-N
Compound name
6-benzyl-1-(ethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

87
References

6830
Patents

302.16306 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.170336 170.8
[M+Na]+ 325.152278 179.4
[M-H]- 301.155784 173.9
[M+NH4]+ 320.196883 182.8
[M+K]+ 341.126218 174.5
[M+H-H2O]+ 285.160320 161.7
[M+HCOO]- 347.161261 189.9
[M+CH3COO]- 361.176911 204.1
[M+Na-2H]- 323.137726 172.7
[M]+ 302.16251142 173.9
[M]- 302.16360858 173.9
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