CID 4993215

303059-98-5

Structural Information

Molecular Formula
C27H18Br2N2O2
SMILES
C1C2C3=C(C=CC(=C3)Br)OC(N2N=C1C4=CC5=CC=CC=C5C=C4)C(=O)C6=CC=C(C=C6)Br
InChI
InChI=1S/C27H18Br2N2O2/c28-20-9-7-17(8-10-20)26(32)27-31-24(22-14-21(29)11-12-25(22)33-27)15-23(30-31)19-6-5-16-3-1-2-4-18(16)13-19/h1-14,24,27H,15H2
InChIKey
PXNLHQWFDFJBRI-UHFFFAOYSA-N
Compound name
(9-bromo-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-(4-bromophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

559.9735 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.98078 210.9
[M+Na]+ 582.96272 218.8
[M-H]- 558.96622 221.9
[M+NH4]+ 578.00732 221.1
[M+K]+ 598.93666 206.3
[M+H-H2O]+ 542.97076 216.9
[M+HCOO]- 604.97170 218.7
[M+CH3COO]- 618.98735 219.7
[M+Na-2H]- 580.94817 212.0
[M]+ 559.97295 243.7
[M]- 559.97405 243.7
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.