CID 3075233

172985-19-2

Structural Information

Molecular Formula
C21H21BrN2O3
SMILES
CCC1=NC2=C(C3=C1COC(C3)(C)C)C(=C(O2)C(=O)C4=CC=C(C=C4)Br)N
InChI
InChI=1S/C21H21BrN2O3/c1-4-15-14-10-26-21(2,3)9-13(14)16-17(23)19(27-20(16)24-15)18(25)11-5-7-12(22)8-6-11/h5-8H,4,9-10,23H2,1-3H3
InChIKey
GXCVZBCYWBFDCZ-UHFFFAOYSA-N
Compound name
(3-amino-8-ethyl-12,12-dimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-(4-bromophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.07355 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.08083 195.4
[M+Na]+ 451.06277 200.2
[M+NH4]+ 446.10737 200.5
[M+K]+ 467.03671 199.3
[M-H]- 427.06627 200.3
[M+Na-2H]- 449.04822 197.1
[M]+ 428.07300 196.6
[M]- 428.07410 196.6
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.