CID 102128628

1585969-16-9

Structural Information

Molecular Formula
C21H15Br2NO
SMILES
C1[C@@H]2C3=C(C=C(C=C3)Br)O[C@H](N2C4=C1C=C(C=C4)Br)C5=CC=CC=C5
InChI
InChI=1S/C21H15Br2NO/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/h1-10,12,19,21H,11H2/t19-,21+/m1/s1
InChIKey
HACUEQQWPJQVLD-CTNGQTDRSA-N
Compound name
(6S,12aR)-3,10-dibromo-6-phenyl-12,12a-dihydro-6H-indolo[1,2-c][1,3]benzoxazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

454.95203 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.95931 187.6
[M+Na]+ 477.94125 197.5
[M-H]- 453.94475 197.9
[M+NH4]+ 472.98585 203.2
[M+K]+ 493.91519 184.2
[M+H-H2O]+ 437.94929 195.2
[M+HCOO]- 499.95023 198.1
[M+CH3COO]- 513.96588 198.9
[M+Na-2H]- 475.92670 191.6
[M]+ 454.95148 220.9
[M]- 454.95258 220.9
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