CID 67983251

1383546-18-6

Structural Information

Molecular Formula

C₅H₄INO₂S

SMILES

CC1=NSC(=C1C(=O)O)I

InChI

InChI=1S/C5H4INO2S/c1-2-3(5(8)9)4(6)10-7-2/h1H3,(H,8,9)

InChIKey

XTIWMXFCHBNILL-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 56
Patents: 268.90076 Da
Monoisotopic Mass: 1.6
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]+	269.90804	138.2
[M+Na]+	291.88998	141.4
[M-H]-	267.89348	133.6
[M+NH4]+	286.93458	154.7
[M+K]+	307.86392	145.2
[M+H-H2O]+	251.89802	129.6
[M+HCOO]-	313.89896	151.3
[M+CH3COO]-	327.91461	181.3
[M+Na-2H]-	289.87543	127.5
[M]+	268.90021	138.0
[M]-	268.90131	138.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe