CID 118654639

(6s)-3,10-dibromo-6-phenyl-6h-indolo[1,2-c][1,3]benzoxazine

Structural Information

Molecular Formula
C21H13Br2NO
SMILES
C1=CC=C(C=C1)[C@H]2N3C4=C(C=C(C=C4)Br)C=C3C5=C(O2)C=C(C=C5)Br
InChI
InChI=1S/C21H13Br2NO/c22-15-7-9-18-14(10-15)11-19-17-8-6-16(23)12-20(17)25-21(24(18)19)13-4-2-1-3-5-13/h1-12,21H/t21-/m0/s1
InChIKey
KPQPIDWSRMFMHO-NRFANRHFSA-N
Compound name
(6S)-3,10-dibromo-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

452.9364 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.94368 185.7
[M+Na]+ 475.92562 197.0
[M-H]- 451.92912 196.5
[M+NH4]+ 470.97022 201.5
[M+K]+ 491.89956 183.7
[M+H-H2O]+ 435.93366 193.3
[M+HCOO]- 497.93460 198.3
[M+CH3COO]- 511.95025 197.7
[M+Na-2H]- 473.91107 191.2
[M]+ 452.93585 221.0
[M]- 452.93695 221.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe