CID 3088952

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

Structural Information

Molecular Formula
C17H13N3O4
SMILES
CN1C2C(=CNC3=C1C(=CC=C3)[N+](=O)[O-])C(=O)C4=CC=CC=C4O2
InChI
InChI=1S/C17H13N3O4/c1-19-15-12(6-4-7-13(15)20(22)23)18-9-11-16(21)10-5-2-3-8-14(10)24-17(11)19/h2-9,17-18H,1H3
InChIKey
BPWYMNUROVVNQJ-UHFFFAOYSA-N
Compound name
6-methyl-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

323.0906 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.09788 172.4
[M+Na]+ 346.07982 179.8
[M-H]- 322.08332 177.2
[M+NH4]+ 341.12442 183.6
[M+K]+ 362.05376 176.0
[M+H-H2O]+ 306.08786 168.5
[M+HCOO]- 368.08880 186.8
[M+CH3COO]- 382.10445 203.6
[M+Na-2H]- 344.06527 181.4
[M]+ 323.09005 168.3
[M]- 323.09115 168.3
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.