CID 40428554

1-boc-5-benzyloxy-3-bromoindole

Structural Information

Molecular Formula
C20H20BrNO3
SMILES
CC(C)(C)OC(=O)N1C=C(C2=C1C=CC(=C2)OCC3=CC=CC=C3)Br
InChI
InChI=1S/C20H20BrNO3/c1-20(2,3)25-19(23)22-12-17(21)16-11-15(9-10-18(16)22)24-13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3
InChIKey
NHBAORGFRKXFIJ-UHFFFAOYSA-N
Compound name
tert-butyl 3-bromo-5-phenylmethoxyindole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

401.06265 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.06993 187.2
[M+Na]+ 424.05187 191.6
[M+NH4]+ 419.09647 190.9
[M+K]+ 440.02581 192.0
[M-H]- 400.05537 188.5
[M+Na-2H]- 422.03732 190.7
[M]+ 401.06210 187.1
[M]- 401.06320 187.1
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

patents stripe