CID 3087628

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

Structural Information

Molecular Formula
C24H16ClN3O4
SMILES
CC1=C(C=CC2=C1C(=O)C3=C(O2)N(C4=C(C=C(C=C4)[N+](=O)[O-])N=C3)CC5=CC=CC=C5)Cl
InChI
InChI=1S/C24H16ClN3O4/c1-14-18(25)8-10-21-22(14)23(29)17-12-26-19-11-16(28(30)31)7-9-20(19)27(24(17)32-21)13-15-5-3-2-4-6-15/h2-12H,13H2,1H3
InChIKey
WHHLXKAQHATFAP-UHFFFAOYSA-N
Compound name
6-benzyl-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

445.08295 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.09023 209.5
[M+Na]+ 468.07217 219.7
[M-H]- 444.07567 218.3
[M+NH4]+ 463.11677 217.3
[M+K]+ 484.04611 214.7
[M+H-H2O]+ 428.08021 203.2
[M+HCOO]- 490.08115 222.0
[M+CH3COO]- 504.09680 226.9
[M+Na-2H]- 466.05762 216.7
[M]+ 445.08240 212.0
[M]- 445.08350 212.0
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.