CID 3088961

(1)benzopyrano(2,3-b)(1,5)benzodiazepin-13(5ah)-one, 6,11-dihydro-6-ethyl-7-nitro-

Structural Information

Molecular Formula
C18H15N3O4
SMILES
CCN1C2C(=CNC3=C1C(=CC=C3)[N+](=O)[O-])C(=O)C4=CC=CC=C4O2
InChI
InChI=1S/C18H15N3O4/c1-2-20-16-13(7-5-8-14(16)21(23)24)19-10-12-17(22)11-6-3-4-9-15(11)25-18(12)20/h3-10,18-19H,2H2,1H3
InChIKey
IYHDREFOJIXAOX-UHFFFAOYSA-N
Compound name
6-ethyl-7-nitro-5a,11-dihydrochromeno[2,3-b][1,5]benzodiazepin-13-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.10626 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.11354 177.0
[M+Na]+ 360.09548 184.0
[M-H]- 336.09898 181.6
[M+NH4]+ 355.14008 187.7
[M+K]+ 376.06942 180.0
[M+H-H2O]+ 320.10352 172.9
[M+HCOO]- 382.10446 191.1
[M+CH3COO]- 396.12011 206.4
[M+Na-2H]- 358.08093 185.5
[M]+ 337.10571 173.2
[M]- 337.10681 173.2
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.