CID 3086805

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

Structural Information

Molecular Formula
C24H17ClN2O2
SMILES
CC1=C(C=CC2=C1C(=O)C3=C(O2)N(C4=CC=CC=C4N=C3)CC5=CC=CC=C5)Cl
InChI
InChI=1S/C24H17ClN2O2/c1-15-18(25)11-12-21-22(15)23(28)17-13-26-19-9-5-6-10-20(19)27(24(17)29-21)14-16-7-3-2-4-8-16/h2-13H,14H2,1H3
InChIKey
IQYZFBJIRISDOJ-UHFFFAOYSA-N
Compound name
6-benzyl-2-chloro-1-methylchromeno[2,3-b][1,5]benzodiazepin-13-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.09787 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.10515 197.6
[M+Na]+ 423.08709 210.4
[M-H]- 399.09059 206.4
[M+NH4]+ 418.13169 208.5
[M+K]+ 439.06103 207.2
[M+H-H2O]+ 383.09513 187.9
[M+HCOO]- 445.09607 209.8
[M+CH3COO]- 459.11172 207.7
[M+Na-2H]- 421.07254 203.8
[M]+ 400.09732 201.0
[M]- 400.09842 201.0
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.