CID 10852539

Methyl 2-amino-4-chloro-5-iodobenzoate

Structural Information

Molecular Formula

C₈H₇ClINO₂

SMILES

COC(=O)C1=CC(=C(C=C1N)Cl)I

InChI

InChI=1S/C8H7ClINO2/c1-13-8(12)4-2-6(10)5(9)3-7(4)11/h2-3H,11H2,1H3

InChIKey

ZGCFYZJEPDVXQD-UHFFFAOYSA-N

Compound name

methyl 2-amino-4-chloro-5-iodobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 129
Patents: 310.921 Da
Monoisotopic Mass: 2.9
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]+	311.92828	150.5
[M+Na]+	333.91022	155.7
[M+NH4]+	328.95482	154.2
[M+K]+	349.88416	153.0
[M-H]-	309.91372	146.2
[M+Na-2H]-	331.89567	143.6
[M]+	310.92045	149.1
[M]-	310.92155	149.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe