CID 657892

172985-16-9

Structural Information

Molecular Formula
C20H19BrN2O3
SMILES
CC1=C2COC(CC2=C3C(=C(OC3=N1)C(=O)C4=CC=C(C=C4)Br)N)(C)C
InChI
InChI=1S/C20H19BrN2O3/c1-10-14-9-25-20(2,3)8-13(14)15-16(22)18(26-19(15)23-10)17(24)11-4-6-12(21)7-5-11/h4-7H,8-9,22H2,1-3H3
InChIKey
IXYBBSZDBKTHRH-UHFFFAOYSA-N
Compound name
(3-amino-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl)-(4-bromophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

414.05792 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.06520 190.8
[M+Na]+ 437.04714 195.8
[M+NH4]+ 432.09174 196.1
[M+K]+ 453.02108 195.1
[M-H]- 413.05064 195.7
[M+Na-2H]- 435.03259 192.8
[M]+ 414.05737 192.0
[M]- 414.05847 192.0
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.