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 219.1
[M+Na]+ 528.08522 238.3
[M+NH4]+ 523.12982 227.4
[M+K]+ 544.05916 231.5
[M-H]- 504.08872 226.6
[M+Na-2H]- 526.07067 224.7
[M]+ 505.09545 224.9
[M]- 505.09655 224.9
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.