CID 24857397

8-cyclopropyl-3-(2-(3-fluorophenyl)ethyl)-7,8-dihydro-3h-(1,3)oxazino(6,5-g)(1,2,3)benzotriazine-4,9-dione

Structural Information

Molecular Formula
C20H17FN4O3
SMILES
C1CC1N2COC3=C(C2=O)C=C4C(=C3)C(=O)N(N=N4)CCC5=CC(=CC=C5)F
InChI
InChI=1S/C20H17FN4O3/c21-13-3-1-2-12(8-13)6-7-25-20(27)15-10-18-16(9-17(15)22-23-25)19(26)24(11-28-18)14-4-5-14/h1-3,8-10,14H,4-7,11H2
InChIKey
JHCFQXNWYDLBOG-UHFFFAOYSA-N
Compound name
8-cyclopropyl-3-[2-(3-fluorophenyl)ethyl]-7H-[1,3]oxazino[6,5-g][1,2,3]benzotriazine-4,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

61
Patents

380.12848 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.135756 205.6
[M+Na]+ 403.117698 217.5
[M-H]- 379.121204 210.9
[M+NH4]+ 398.162303 207.7
[M+K]+ 419.091638 209.6
[M+H-H2O]+ 363.125740 191.9
[M+HCOO]- 425.126681 217.6
[M+CH3COO]- 439.142331 212.9
[M+Na-2H]- 401.103146 207.7
[M]+ 380.12793142 207.9
[M]- 380.12902858 207.9
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