CID 45117588

860646-12-4

Structural Information

Molecular Formula

C₆H₇IN₂O₂S

SMILES

CCOC(=O)C1=C(SC(=N1)N)I

InChI

InChI=1S/C6H7IN2O2S/c1-2-11-5(10)3-4(7)12-6(8)9-3/h2H2,1H3,(H2,8,9)

InChIKey

KTNLDLYUFMOCFN-UHFFFAOYSA-N

Compound name

ethyl 2-amino-5-iodo-1,3-thiazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 75
Patents: 297.9273 Da
Monoisotopic Mass: 1.8
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]+	298.93458	150.0
[M+Na]+	320.91652	152.3
[M-H]-	296.92002	145.9
[M+NH4]+	315.96112	165.4
[M+K]+	336.89046	156.1
[M+H-H2O]+	280.92456	140.3
[M+HCOO]-	342.92550	164.3
[M+CH3COO]-	356.94115	189.9
[M+Na-2H]-	318.90197	138.3
[M]+	297.92675	150.0
[M]-	297.92785	150.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe