CID 3087653

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

Structural Information

Molecular Formula
C23H12ClN3O5
SMILES
C1=CC=C(C=C1)C(=O)N2C3=C(C=C(C=C3)[N+](=O)[O-])N=CC4=C2OC5=C(C4=O)C=C(C=C5)Cl
InChI
InChI=1S/C23H12ClN3O5/c24-14-6-9-20-16(10-14)21(28)17-12-25-18-11-15(27(30)31)7-8-19(18)26(23(17)32-20)22(29)13-4-2-1-3-5-13/h1-12H
InChIKey
RFTFULHGAOFKIV-UHFFFAOYSA-N
Compound name
6-benzoyl-2-chloro-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.04654 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.05382 204.3
[M+Na]+ 468.03576 213.8
[M-H]- 444.03926 213.2
[M+NH4]+ 463.08036 211.7
[M+K]+ 484.00970 209.9
[M+H-H2O]+ 428.04380 198.4
[M+HCOO]- 490.04474 216.7
[M+CH3COO]- 504.06039 224.5
[M+Na-2H]- 466.02121 212.3
[M]+ 445.04599 206.3
[M]- 445.04709 206.3
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.