CID 12012179

268568-11-2

Structural Information

Molecular Formula

C₉H₁₀INO₂

SMILES

CCOC(=O)C1=C(C=CC(=C1)I)N

InChI

InChI=1S/C9H10INO2/c1-2-13-9(12)7-5-6(10)3-4-8(7)11/h3-5H,2,11H2,1H3

InChIKey

FPCLHSGOJPEKKE-UHFFFAOYSA-N

Compound name

ethyl 2-amino-5-iodobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 290.97562 Da
Monoisotopic Mass: 2.8
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]+	291.98290	152.0
[M+Na]+	313.96484	152.9
[M-H]-	289.96834	148.5
[M+NH4]+	309.00944	166.6
[M+K]+	329.93878	157.0
[M+H-H2O]+	273.97288	142.3
[M+HCOO]-	335.97382	170.9
[M+CH3COO]-	349.98947	192.4
[M+Na-2H]-	311.95029	143.6
[M]+	290.97507	149.7
[M]-	290.97617	149.7

Literature stripe

literature stripe

Patent stripe

patents stripe