CID 464565

Nevirapin 2,4-disubstituted deriv. 12d

Structural Information

Molecular Formula
C14H12N4O3
SMILES
CCN1C2=C(C(=CC(=O)N2)C=O)NC(=O)C3=C1N=CC=C3
InChI
InChI=1S/C14H12N4O3/c1-2-18-12-9(4-3-5-15-12)14(21)17-11-8(7-19)6-10(20)16-13(11)18/h3-7H,2H2,1H3,(H,16,20)(H,17,21)
InChIKey
AIJXVHWXXSFREJ-UHFFFAOYSA-N
Compound name
2-ethyl-5,10-dioxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaene-7-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

284.09094 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.09822 165.5
[M+Na]+ 307.08016 176.1
[M-H]- 283.08366 165.5
[M+NH4]+ 302.12476 176.6
[M+K]+ 323.05410 174.0
[M+H-H2O]+ 267.08820 156.3
[M+HCOO]- 329.08914 179.1
[M+CH3COO]- 343.10479 175.3
[M+Na-2H]- 305.06561 171.3
[M]+ 284.09039 163.0
[M]- 284.09149 163.0
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.