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 194.7
[M+Na]+ 434.03622 204.7
[M-H]- 410.03972 206.4
[M+NH4]+ 429.08082 210.2
[M+K]+ 450.01016 197.4
[M+H-H2O]+ 394.04426 196.2
[M+HCOO]- 456.04520 207.5
[M+CH3COO]- 470.06085 206.0
[M+Na-2H]- 432.02167 196.0
[M]+ 411.04645 210.1
[M]- 411.04755 210.1
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.