CID 16739244

Lersivirine

Structural Information

Molecular Formula
C17H18N4O2
SMILES
CCC1=C(C(=NN1CCO)CC)OC2=CC(=CC(=C2)C#N)C#N
InChI
InChI=1S/C17H18N4O2/c1-3-15-17(16(4-2)21(20-15)5-6-22)23-14-8-12(10-18)7-13(9-14)11-19/h7-9,22H,3-6H2,1-2H3
InChIKey
MCPUZZJBAHRIPO-UHFFFAOYSA-N
Compound name
5-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxybenzene-1,3-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

39
References

1021
Patents

310.14297 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.15025 172.1
[M+Na]+ 333.13219 181.8
[M-H]- 309.13569 173.5
[M+NH4]+ 328.17679 180.5
[M+K]+ 349.10613 176.8
[M+H-H2O]+ 293.14023 154.3
[M+HCOO]- 355.14117 182.1
[M+CH3COO]- 369.15682 230.0
[M+Na-2H]- 331.11764 170.6
[M]+ 310.14242 166.2
[M]- 310.14352 166.2
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