CID 3122005

9-bromo-5-(2,4-dichlorophenyl)-2-thien-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

Structural Information

Molecular Formula
C20H13BrCl2N2OS
SMILES
C1C2C3=C(C=CC(=C3)Br)OC(N2N=C1C4=CC=CS4)C5=C(C=C(C=C5)Cl)Cl
InChI
InChI=1S/C20H13BrCl2N2OS/c21-11-3-6-18-14(8-11)17-10-16(19-2-1-7-27-19)24-25(17)20(26-18)13-5-4-12(22)9-15(13)23/h1-9,17,20H,10H2
InChIKey
IGAREVVAXQKMGO-UHFFFAOYSA-N
Compound name
9-bromo-5-(2,4-dichlorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

477.9309 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.93818 197.6
[M+Na]+ 500.92012 213.8
[M-H]- 476.92362 210.1
[M+NH4]+ 495.96472 214.1
[M+K]+ 516.89406 200.9
[M+H-H2O]+ 460.92816 198.6
[M+HCOO]- 522.92910 201.1
[M+CH3COO]- 536.94475 210.2
[M+Na-2H]- 498.90557 196.7
[M]+ 477.93035 222.0
[M]- 477.93145 222.0
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.