CID 17749978

850349-72-3

Structural Information

Molecular Formula

C₁₃H₁₃BrINO₂

SMILES

CC(C)(C)OC(=O)N1C=C(C2=C1C=CC(=C2)Br)I

InChI

InChI=1S/C13H13BrINO2/c1-13(2,3)18-12(17)16-7-10(15)9-6-8(14)4-5-11(9)16/h4-7H,1-3H3

InChIKey

MCFJOLCLHJYCDS-UHFFFAOYSA-N

Compound name

tert-butyl 5-bromo-3-iodoindole-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 420.91745 Da
Monoisotopic Mass: 4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	421.92473	171.0
[M+Na]+	443.90667	177.9
[M-H]-	419.91017	171.1
[M+NH4]+	438.95127	187.0
[M+K]+	459.88061	172.8
[M+H-H2O]+	403.91471	167.6
[M+HCOO]-	465.91565	185.7
[M+CH3COO]-	479.93130	208.0
[M+Na-2H]-	441.89212	165.5
[M]+	420.91690	190.3
[M]-	420.91800	190.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe