CID 39636

Brn 1038240

Structural Information

Molecular Formula
C21H18BrNO3
SMILES
C1CCC2=C(C(C1)C(=O)C3=CC(=CC=C3)Br)C4=CC5=C(C=C4N2)OCO5
InChI
InChI=1S/C21H18BrNO3/c22-13-5-3-4-12(8-13)21(24)14-6-1-2-7-16-20(14)15-9-18-19(26-11-25-18)10-17(15)23-16/h3-5,8-10,14,23H,1-2,6-7,11H2
InChIKey
AVRJJEHVUYNMGI-UHFFFAOYSA-N
Compound name
(3-bromophenyl)-(13,15-dioxa-9-azatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraen-3-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.047 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.05428 191.4
[M+Na]+ 434.03622 194.1
[M+NH4]+ 429.08082 195.6
[M+K]+ 450.01016 196.7
[M-H]- 410.03972 195.0
[M+Na-2H]- 432.02167 190.9
[M]+ 411.04645 191.8
[M]- 411.04755 191.8
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.