CID 68472778

83553-47-3

Structural Information

Molecular Formula

C₆H₆INO₂S

SMILES

CCOC(=O)C1=CSC(=N1)I

InChI

InChI=1S/C6H6INO2S/c1-2-10-5(9)4-3-11-6(7)8-4/h3H,2H2,1H3

InChIKey

WUPNJFZQDANBRY-UHFFFAOYSA-N

Compound name

ethyl 2-iodo-1,3-thiazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 282.9164 Da
Monoisotopic Mass: 2.2
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	142.9
[M+Na]+	305.90562	145.4
[M-H]-	281.90912	139.1
[M+NH4]+	300.95022	159.3
[M+K]+	321.87956	149.9
[M+H-H2O]+	265.91366	133.6
[M+HCOO]-	327.91460	157.2
[M+CH3COO]-	341.93025	184.9
[M+Na-2H]-	303.89107	132.7
[M]+	282.91585	144.4
[M]-	282.91695	144.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe