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]+ 554.00318 225.9
[M+Na]+ 575.98512 240.6
[M-H]- 551.98862 237.5
[M+NH4]+ 571.02972 237.6
[M+K]+ 591.95906 227.6
[M+H-H2O]+ 535.99316 223.2
[M+HCOO]- 597.99410 229.6
[M+CH3COO]- 612.00975 235.8
[M+Na-2H]- 573.97057 223.2
[M]+ 552.99535 250.3
[M]- 552.99645 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.