CID 3087617

(1)benzopyrano(2,3-b)(1,5)benzodiazepin-13(6h)-one, 6-benzoyl-9-nitro-

Structural Information

Molecular Formula
C23H13N3O5
SMILES
C1=CC=C(C=C1)C(=O)N2C3=C(C=C(C=C3)[N+](=O)[O-])N=CC4=C2OC5=CC=CC=C5C4=O
InChI
InChI=1S/C23H13N3O5/c27-21-16-8-4-5-9-20(16)31-23-17(21)13-24-18-12-15(26(29)30)10-11-19(18)25(23)22(28)14-6-2-1-3-7-14/h1-13H
InChIKey
NATGKGYOXJOWIT-UHFFFAOYSA-N
Compound name
6-benzoyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.0855 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.09278 197.7
[M+Na]+ 434.07472 205.3
[M-H]- 410.07822 206.9
[M+NH4]+ 429.11932 205.2
[M+K]+ 450.04866 201.8
[M+H-H2O]+ 394.08276 191.7
[M+HCOO]- 456.08370 214.3
[M+CH3COO]- 470.09935 220.2
[M+Na-2H]- 432.06017 206.7
[M]+ 411.08495 196.8
[M]- 411.08605 196.8
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.