CID 3086801

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

Structural Information

Molecular Formula
C18H13ClN2O2
SMILES
CCN1C2=CC=CC=C2N=CC3=C1OC4=C(C3=O)C=C(C=C4)Cl
InChI
InChI=1S/C18H13ClN2O2/c1-2-21-15-6-4-3-5-14(15)20-10-13-17(22)12-9-11(19)7-8-16(12)23-18(13)21/h3-10H,2H2,1H3
InChIKey
DOJFKCYJQGUSPY-UHFFFAOYSA-N
Compound name
2-chloro-6-ethylchromeno[2,3-b][1,5]benzodiazepin-13-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.06656 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.07384 171.8
[M+Na]+ 347.05578 185.0
[M-H]- 323.05928 178.0
[M+NH4]+ 342.10038 186.2
[M+K]+ 363.02972 183.1
[M+H-H2O]+ 307.06382 164.0
[M+HCOO]- 369.06476 185.1
[M+CH3COO]- 383.08041 183.7
[M+Na-2H]- 345.04123 180.2
[M]+ 324.06601 175.6
[M]- 324.06711 175.6
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.