CID 1901183

172985-22-7

Structural Information

Molecular Formula
C22H23BrN2O3
SMILES
CCCC1=NC2=C(C3=C1COC(C3)(C)C)C(=C(O2)C(=O)C4=CC=C(C=C4)Br)N
InChI
InChI=1S/C22H23BrN2O3/c1-4-5-16-15-11-27-22(2,3)10-14(15)17-18(24)20(28-21(17)25-16)19(26)12-6-8-13(23)9-7-12/h6-9H,4-5,10-11,24H2,1-3H3
InChIKey
KTMVTDOFLYZTBF-UHFFFAOYSA-N
Compound name
(3-amino-12,12-dimethyl-8-propyl-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

442.0892 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.09648 199.9
[M+Na]+ 465.07842 204.6
[M+NH4]+ 460.12302 204.9
[M+K]+ 481.05236 203.4
[M-H]- 441.08192 204.8
[M+Na-2H]- 463.06387 201.4
[M]+ 442.08865 201.1
[M]- 442.08975 201.1
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.