CID 3333133

303060-57-3

Structural Information

Molecular Formula
C26H18Br2N2O2
SMILES
C1C2C3=C(C=CC(=C3)Br)OC(N2N=C1C4=CC5=CC=CC=C5C=C4)C6=C(C=CC(=C6)Br)O
InChI
InChI=1S/C26H18Br2N2O2/c27-18-7-9-24(31)21(13-18)26-30-23(20-12-19(28)8-10-25(20)32-26)14-22(29-30)17-6-5-15-3-1-2-4-16(15)11-17/h1-13,23,26,31H,14H2
InChIKey
CNNUDQWMUBHBKD-UHFFFAOYSA-N
Compound name
4-bromo-2-(9-bromo-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

547.9735 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.98078 208.3
[M+Na]+ 570.96272 216.9
[M-H]- 546.96622 218.7
[M+NH4]+ 566.00732 218.7
[M+K]+ 586.93666 203.9
[M+H-H2O]+ 530.97076 214.4
[M+HCOO]- 592.97170 215.9
[M+CH3COO]- 606.98735 217.2
[M+Na-2H]- 568.94817 209.8
[M]+ 547.97295 240.9
[M]- 547.97405 240.9
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.