CID 79420972

1370600-52-4

Structural Information

Molecular Formula

C₉H₈BrIO₂

SMILES

CC1=C(C=C(C=C1Br)I)C(=O)OC

InChI

InChI=1S/C9H8BrIO2/c1-5-7(9(12)13-2)3-6(11)4-8(5)10/h3-4H,1-2H3

InChIKey

URVQDHGLWAIVAK-UHFFFAOYSA-N

Compound name

methyl 3-bromo-5-iodo-2-methylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 353.87524 Da
Monoisotopic Mass: 3.5
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]+	354.88252	151.6
[M+Na]+	376.86446	157.5
[M-H]-	352.86796	151.8
[M+NH4]+	371.90906	168.4
[M+K]+	392.83840	153.1
[M+H-H2O]+	336.87250	148.2
[M+HCOO]-	398.87344	168.1
[M+CH3COO]-	412.88909	198.6
[M+Na-2H]-	374.84991	145.7
[M]+	353.87469	168.9
[M]-	353.87579	168.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe