CID 45480422

942589-45-9

Structural Information

Molecular Formula

C₆H₆INO₂S

SMILES

COC(=O)C1=C(C=C(S1)I)N

InChI

InChI=1S/C6H6INO2S/c1-10-6(9)5-3(8)2-4(7)11-5/h2H,8H2,1H3

InChIKey

UCHQIMLGNJWRBI-UHFFFAOYSA-N

Compound name

methyl 3-amino-5-iodothiophene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 59
Patents: 282.9164 Da
Monoisotopic Mass: 2.3
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]+	283.92368	147.8
[M+Na]+	305.90562	150.1
[M-H]-	281.90912	145.1
[M+NH4]+	300.95022	165.0
[M+K]+	321.87956	154.0
[M+H-H2O]+	265.91366	139.0
[M+HCOO]-	327.91460	163.3
[M+CH3COO]-	341.93025	187.4
[M+Na-2H]-	303.89107	136.1
[M]+	282.91585	147.3
[M]-	282.91695	147.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe