CID 23510379

Methyl 5-chloro-2-iodobenzoate

Structural Information

Molecular Formula

C₈H₆ClIO₂

SMILES

COC(=O)C1=C(C=CC(=C1)Cl)I

InChI

InChI=1S/C8H6ClIO2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,1H3

InChIKey

LNCNRPALSKTJBG-UHFFFAOYSA-N

Compound name

methyl 5-chloro-2-iodobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 112
Patents: 295.9101 Da
Monoisotopic Mass: 3.4
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]+	296.91738	141.3
[M+Na]+	318.89932	144.4
[M-H]-	294.90282	138.5
[M+NH4]+	313.94392	157.3
[M+K]+	334.87326	147.3
[M+H-H2O]+	278.90736	133.3
[M+HCOO]-	340.90830	156.2
[M+CH3COO]-	354.92395	189.1
[M+Na-2H]-	316.88477	134.7
[M]+	295.90955	142.4
[M]-	295.91065	142.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe