CID 60710

119707-46-9

Structural Information

Molecular Formula
C24H18ClN3O4
SMILES
CC1C(=CC2=C(C1=O)N=C3C(C=N2)C(C4=C(C=CC=C4O3)[N+](=O)[O-])CC5=CC=CC=C5)Cl
InChI
InChI=1S/C24H18ClN3O4/c1-13-17(25)11-18-22(23(13)29)27-24-16(12-26-18)15(10-14-6-3-2-4-7-14)21-19(28(30)31)8-5-9-20(21)32-24/h2-9,11-13,15-16H,10H2,1H3
InChIKey
DSLWVPMIWHYSCX-UHFFFAOYSA-N
Compound name
13-benzyl-9-chloro-8-methyl-1-nitro-12a,13-dihydro-8H-chromeno[2,3-b][1,5]benzodiazepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.09857 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.10585 209.6
[M+Na]+ 470.08779 217.9
[M-H]- 446.09129 217.6
[M+NH4]+ 465.13239 217.1
[M+K]+ 486.06173 212.9
[M+H-H2O]+ 430.09583 203.2
[M+HCOO]- 492.09677 219.5
[M+CH3COO]- 506.11242 227.5
[M+Na-2H]- 468.07324 215.1
[M]+ 447.09802 209.4
[M]- 447.09912 209.4
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.