CID 464549

Nevirapin 4-substituted deriv. 6a

Structural Information

Molecular Formula
C16H14N4O
SMILES
C=CC1=C2C(=NC=C1)N(C3=C(C=CC=N3)C(=O)N2)C4CC4
InChI
InChI=1S/C16H14N4O/c1-2-10-7-9-18-15-13(10)19-16(21)12-4-3-8-17-14(12)20(15)11-5-6-11/h2-4,7-9,11H,1,5-6H2,(H,19,21)
InChIKey
BFWCEJAASWLOBX-UHFFFAOYSA-N
Compound name
2-cyclopropyl-7-ethenyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

278.11676 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.12404 174.9
[M+Na]+ 301.10598 185.5
[M-H]- 277.10948 178.4
[M+NH4]+ 296.15058 181.9
[M+K]+ 317.07992 181.1
[M+H-H2O]+ 261.11402 164.6
[M+HCOO]- 323.11496 189.2
[M+CH3COO]- 337.13061 183.7
[M+Na-2H]- 299.09143 179.6
[M]+ 278.11621 172.7
[M]- 278.11731 172.7
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.