CID 10357298

11-chloro-2-methyl-2,3-dihydro-1h-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrol-1-one

Structural Information

Molecular Formula
C17H12ClNO2
SMILES
CN1CC2=C(C1=O)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24
InChI
InChI=1S/C17H12ClNO2/c1-19-9-13-11-4-2-3-5-14(11)21-15-7-6-10(18)8-12(15)16(13)17(19)20/h2-8H,9H2,1H3
InChIKey
KXKUDCTZEMWVDQ-UHFFFAOYSA-N
Compound name
17-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),7,9,11,15,17-heptaen-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

297.05566 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.06294 165.1
[M+Na]+ 320.04488 177.7
[M-H]- 296.04838 172.9
[M+NH4]+ 315.08948 183.6
[M+K]+ 336.01882 175.2
[M+H-H2O]+ 280.05292 160.0
[M+HCOO]- 342.05386 179.5
[M+CH3COO]- 356.06951 178.0
[M+Na-2H]- 318.03033 170.4
[M]+ 297.05511 167.6
[M]- 297.05621 167.6
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

patents stripe