CID 3087654

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

Structural Information

Molecular Formula
C24H14ClN3O5
SMILES
CC1=C(C=CC2=C1C(=O)C3=C(O2)N(C4=C(C=C(C=C4)[N+](=O)[O-])N=C3)C(=O)C5=CC=CC=C5)Cl
InChI
InChI=1S/C24H14ClN3O5/c1-13-17(25)8-10-20-21(13)22(29)16-12-26-18-11-15(28(31)32)7-9-19(18)27(24(16)33-20)23(30)14-5-3-2-4-6-14/h2-12H,1H3
InChIKey
NRPICKDKEUWUBY-UHFFFAOYSA-N
Compound name
6-benzoyl-2-chloro-1-methyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.0622 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.06948 209.9
[M+Na]+ 482.05142 219.7
[M-H]- 458.05492 218.9
[M+NH4]+ 477.09602 217.0
[M+K]+ 498.02536 215.8
[M+H-H2O]+ 442.05946 203.8
[M+HCOO]- 504.06040 221.9
[M+CH3COO]- 518.07605 228.4
[M+Na-2H]- 480.03687 216.6
[M]+ 459.06165 212.4
[M]- 459.06275 212.4
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.