CID 489548

3h,9h-[1,2,4]oxadiazolo[4,3-a]pyrimido[5,4-c][1,5]benzodiazepine, 9-ethyl-3-methyl-

Structural Information

Molecular Formula
C15H15N5O
SMILES
CCN1C2=CC=CC=C2N3C(ON=C3C4=CN=CN=C41)C
InChI
InChI=1S/C15H15N5O/c1-3-19-12-6-4-5-7-13(12)20-10(2)21-18-15(20)11-8-16-9-17-14(11)19/h4-10H,3H2,1-2H3
InChIKey
SYVHUMXZCWSKLK-UHFFFAOYSA-N
Compound name
13-ethyl-3-methyl-4-oxa-2,5,9,11,13-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),5,7,9,11,14,16-heptaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

281.12766 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.13494 166.2
[M+Na]+ 304.11688 177.8
[M-H]- 280.12038 168.8
[M+NH4]+ 299.16148 178.8
[M+K]+ 320.09082 175.7
[M+H-H2O]+ 264.12492 155.2
[M+HCOO]- 326.12586 179.9
[M+CH3COO]- 340.14151 176.8
[M+Na-2H]- 302.10233 172.4
[M]+ 281.12711 166.8
[M]- 281.12821 166.8
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

No patent data available for this compound.