CID 5236841

302914-03-0

Structural Information

Molecular Formula
C22H14Br2Cl2N2O
SMILES
C1C2C3=C(C(=CC(=C3)Cl)Cl)OC(N2N=C1C4=CC=C(C=C4)Br)C5=CC=CC=C5Br
InChI
InChI=1S/C22H14Br2Cl2N2O/c23-13-7-5-12(6-8-13)19-11-20-16-9-14(25)10-18(26)21(16)29-22(28(20)27-19)15-3-1-2-4-17(15)24/h1-10,20,22H,11H2
InChIKey
ANWWDDVRABPNDW-UHFFFAOYSA-N
Compound name
5-(2-bromophenyl)-2-(4-bromophenyl)-7,9-dichloro-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

549.885 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.89228 201.1
[M+Na]+ 572.87422 213.6
[M-H]- 548.87772 211.6
[M+NH4]+ 567.91882 213.4
[M+K]+ 588.84816 198.3
[M+H-H2O]+ 532.88226 208.1
[M+HCOO]- 594.88320 203.9
[M+CH3COO]- 608.89885 211.5
[M+Na-2H]- 570.85967 202.5
[M]+ 549.88445 237.2
[M]- 549.88555 237.2
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.