CID 3088959

119707-43-6

Structural Information

Molecular Formula
C23H16ClN3O4
SMILES
C1=CC=C(C=C1)CN2C3C(=CNC4=C2C(=CC=C4)[N+](=O)[O-])C(=O)C5=C(O3)C=CC(=C5)Cl
InChI
InChI=1S/C23H16ClN3O4/c24-15-9-10-20-16(11-15)22(28)17-12-25-18-7-4-8-19(27(29)30)21(18)26(23(17)31-20)13-14-5-2-1-3-6-14/h1-12,23,25H,13H2
InChIKey
XREBNVXMDITXKU-UHFFFAOYSA-N
Compound name
6-benzyl-2-chloro-7-nitro-5a,11-dihydrochromeno[2,3-b][1,5]benzodiazepin-13-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.08295 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.09023 203.2
[M+Na]+ 456.07217 210.7
[M-H]- 432.07567 209.8
[M+NH4]+ 451.11677 210.4
[M+K]+ 472.04611 205.2
[M+H-H2O]+ 416.08021 197.2
[M+HCOO]- 478.08115 212.2
[M+CH3COO]- 492.09680 221.4
[M+Na-2H]- 454.05762 209.7
[M]+ 433.08240 200.9
[M]- 433.08350 200.9
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.