CID 464566

Nevirapin 2,4-disubstituted deriv. 12e

Structural Information

Molecular Formula
C14H14N4O3
SMILES
CCN1C2=C(C(=CC(=O)N2)CO)NC(=O)C3=C1N=CC=C3
InChI
InChI=1S/C14H14N4O3/c1-2-18-12-9(4-3-5-15-12)14(21)17-11-8(7-19)6-10(20)16-13(11)18/h3-6,19H,2,7H2,1H3,(H,16,20)(H,17,21)
InChIKey
CLDZYGDZKIMQFB-UHFFFAOYSA-N
Compound name
2-ethyl-7-(hydroxymethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaene-5,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

286.1066 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.11388 167.2
[M+Na]+ 309.09582 177.1
[M-H]- 285.09932 166.0
[M+NH4]+ 304.14042 177.6
[M+K]+ 325.06976 175.0
[M+H-H2O]+ 269.10386 158.1
[M+HCOO]- 331.10480 179.3
[M+CH3COO]- 345.12045 176.3
[M+Na-2H]- 307.08127 172.6
[M]+ 286.10605 163.7
[M]- 286.10715 163.7
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

No patent data available for this compound.