CID 40428560

3-bromo-4-chloroindole, n-boc protected

Structural Information

Molecular Formula
C13H13BrClNO2
SMILES
CC(C)(C)OC(=O)N1C=C(C2=C1C=CC=C2Cl)Br
InChI
InChI=1S/C13H13BrClNO2/c1-13(2,3)18-12(17)16-7-8(14)11-9(15)5-4-6-10(11)16/h4-7H,1-3H3
InChIKey
WBLBNWKEFLCKSG-UHFFFAOYSA-N
Compound name
tert-butyl 3-bromo-4-chloroindole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.9818 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.98908 166.5
[M+Na]+ 351.97102 181.7
[M-H]- 327.97452 173.6
[M+NH4]+ 347.01562 187.7
[M+K]+ 367.94496 169.0
[M+H-H2O]+ 311.97906 167.5
[M+HCOO]- 373.98000 181.8
[M+CH3COO]- 387.99565 201.8
[M+Na-2H]- 349.95647 172.1
[M]+ 328.98125 191.4
[M]- 328.98235 191.4
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.