CID 3087616

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

Structural Information

Molecular Formula
C23H15N3O4
SMILES
C1=CC=C(C=C1)CN2C3=C(C=C(C=C3)[N+](=O)[O-])N=CC4=C2OC5=CC=CC=C5C4=O
InChI
InChI=1S/C23H15N3O4/c27-22-17-8-4-5-9-21(17)30-23-18(22)13-24-19-12-16(26(28)29)10-11-20(19)25(23)14-15-6-2-1-3-7-15/h1-13H,14H2
InChIKey
RQDYTAAKAIEMIP-UHFFFAOYSA-N
Compound name
6-benzyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.10626 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.11354 196.7
[M+Na]+ 420.09548 204.6
[M-H]- 396.09898 205.6
[M+NH4]+ 415.14008 204.9
[M+K]+ 436.06942 200.1
[M+H-H2O]+ 380.10352 190.5
[M+HCOO]- 442.10446 213.8
[M+CH3COO]- 456.12011 218.7
[M+Na-2H]- 418.08093 206.2
[M]+ 397.10571 195.7
[M]- 397.10681 195.7
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.