CID 4596800

4-[5-(1-acetyl-1h-indol-3-yl)-7,9-dichloro-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenyl methyl ether

Structural Information

Molecular Formula
C27H21Cl2N3O3
SMILES
CC(=O)N1C=C(C2=CC=CC=C21)C3N4C(CC(=N4)C5=CC=C(C=C5)OC)C6=C(O3)C(=CC(=C6)Cl)Cl
InChI
InChI=1S/C27H21Cl2N3O3/c1-15(33)31-14-21(19-5-3-4-6-24(19)31)27-32-25(20-11-17(28)12-22(29)26(20)35-27)13-23(30-32)16-7-9-18(34-2)10-8-16/h3-12,14,25,27H,13H2,1-2H3
InChIKey
UXWUPNSIOWJOFY-UHFFFAOYSA-N
Compound name
1-[3-[7,9-dichloro-2-(4-methoxyphenyl)-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

505.096 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.10328 222.8
[M+Na]+ 528.08522 234.7
[M-H]- 504.08872 232.2
[M+NH4]+ 523.12982 232.0
[M+K]+ 544.05916 227.5
[M+H-H2O]+ 488.09326 212.1
[M+HCOO]- 550.09420 227.6
[M+CH3COO]- 564.10985 231.0
[M+Na-2H]- 526.07067 218.7
[M]+ 505.09545 231.4
[M]- 505.09655 231.4
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.