CID 5000612

5-(1-acetyl-1h-indol-3-yl)-2-(4-bromophenyl)-7,9-dichloro-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

Structural Information

Molecular Formula
C26H18BrCl2N3O2
SMILES
CC(=O)N1C=C(C2=CC=CC=C21)C3N4C(CC(=N4)C5=CC=C(C=C5)Br)C6=C(O3)C(=CC(=C6)Cl)Cl
InChI
InChI=1S/C26H18BrCl2N3O2/c1-14(33)31-13-20(18-4-2-3-5-23(18)31)26-32-24(19-10-17(28)11-21(29)25(19)34-26)12-22(30-32)15-6-8-16(27)9-7-15/h2-11,13,24,26H,12H2,1H3
InChIKey
HMXHTJJQWMYHGN-UHFFFAOYSA-N
Compound name
1-[3-[2-(4-bromophenyl)-7,9-dichloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]indol-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.9959 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.003176 225.9
[M+Na]+ 575.985118 240.6
[M-H]- 551.988624 237.5
[M+NH4]+ 571.029723 237.6
[M+K]+ 591.959058 227.6
[M+H-H2O]+ 535.993160 223.2
[M+HCOO]- 597.994101 229.6
[M+CH3COO]- 612.009751 235.8
[M+Na-2H]- 573.970566 223.2
[M]+ 552.99535142 250.3
[M]- 552.99644858 250.3
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.