CID 11711636

Chembl388189

Structural Information

Molecular Formula
C20H16INO2
SMILES
CCC1(C(=O)C2=CC=CN2C3=CC=CC=C3O1)C4=CC=C(C=C4)I
InChI
InChI=1S/C20H16INO2/c1-2-20(14-9-11-15(21)12-10-14)19(23)17-7-5-13-22(17)16-6-3-4-8-18(16)24-20/h3-13H,2H2,1H3
InChIKey
BYQZTVBGDBOEAX-UHFFFAOYSA-N
Compound name
6-ethyl-6-(4-iodophenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

429.02258 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.02986 177.4
[M+Na]+ 452.01180 180.2
[M-H]- 428.01530 179.7
[M+NH4]+ 447.05640 189.4
[M+K]+ 467.98574 183.7
[M+H-H2O]+ 412.01984 167.1
[M+HCOO]- 474.02078 191.6
[M+CH3COO]- 488.03643 185.0
[M+Na-2H]- 449.99725 171.5
[M]+ 429.02203 174.7
[M]- 429.02313 174.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.