CID 13856554

Isothiazole-3-carbaldehyde

Structural Information

Molecular Formula

SMILES

C1=CSN=C1C=O

InChI

InChI=1S/C4H3NOS/c6-3-4-1-2-7-5-4/h1-3H

InChIKey

UTYMNDRFIGGIDB-UHFFFAOYSA-N

Compound name

1,2-thiazole-3-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 228
Patents: 112.99354 Da
Monoisotopic Mass: 0.8
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]+	114.00082	119.5
[M+Na]+	135.98276	131.2
[M+NH4]+	131.02736	128.9
[M+K]+	151.95670	125.0
[M-H]-	111.98626	120.8
[M+Na-2H]-	133.96821	125.4
[M]+	112.99299	121.9
[M]-	112.99409	121.9

Literature stripe

literature stripe

Patent stripe

patents stripe