CID 97182246

221876-99-9

Structural Information

Molecular Formula

C₁₁H₁₃BrINO₂

SMILES

CC(C)(C)OC(=O)NC1=C(C=CC(=C1)I)Br

InChI

InChI=1S/C11H13BrINO2/c1-11(2,3)16-10(15)14-9-6-7(13)4-5-8(9)12/h4-6H,1-3H3,(H,14,15)

InChIKey

DBZHDXZXXGPACS-UHFFFAOYSA-N

Compound name

tert-butyl N-(2-bromo-5-iodophenyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 396.91745 Da
Monoisotopic Mass: 3.8
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]+	397.92473	170.9
[M+Na]+	419.90667	174.7
[M-H]-	395.91017	170.5
[M+NH4]+	414.95127	185.5
[M+K]+	435.88061	169.8
[M+H-H2O]+	379.91471	166.5
[M+HCOO]-	441.91565	186.0
[M+CH3COO]-	455.93130	206.3
[M+Na-2H]-	417.89212	164.7
[M]+	396.91690	186.9
[M]-	396.91800	186.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe