CID 121449267

2055779-20-7

Structural Information

Molecular Formula

C₆H₄INO₄S

SMILES

COC(=O)C1=C(C(=NS1)C(=O)O)I

InChI

InChI=1S/C6H4INO4S/c1-12-6(11)4-2(7)3(5(9)10)8-13-4/h1H3,(H,9,10)

InChIKey

ZVLBPQKFJTWDJT-UHFFFAOYSA-N

Compound name

4-iodo-5-methoxycarbonyl-1,2-thiazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 312.8906 Da
Monoisotopic Mass: 1.7
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]+	313.89788	155.8
[M+Na]+	335.87982	157.2
[M+NH4]+	330.92442	157.5
[M+K]+	351.85376	157.1
[M-H]-	311.88332	148.0
[M+Na-2H]-	333.86527	144.9
[M]+	312.89005	152.7
[M]-	312.89115	152.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe