CID 57485973

690260-92-5

Structural Information

Molecular Formula

C₁₁H₁₂BrIO₂

SMILES

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

InChI

InChI=1S/C11H12BrIO2/c1-11(2,3)15-10(14)7-4-8(12)6-9(13)5-7/h4-6H,1-3H3

InChIKey

AREWIKXENJBJKN-UHFFFAOYSA-N

Compound name

tert-butyl 3-bromo-5-iodobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 53
Patents: 381.90656 Da
Monoisotopic Mass: 4.1
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]+	382.91384	163.8
[M+Na]+	404.89578	168.5
[M-H]-	380.89928	163.6
[M+NH4]+	399.94038	179.4
[M+K]+	420.86972	164.0
[M+H-H2O]+	364.90382	160.3
[M+HCOO]-	426.90476	178.2
[M+CH3COO]-	440.92041	202.6
[M+Na-2H]-	402.88123	157.8
[M]+	381.90601	180.8
[M]-	381.90711	180.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe