CID 9989239

Isothiazole-4-carbaldehyde

Structural Information

Molecular Formula
C4H3NOS
SMILES
C1=C(C=NS1)C=O
InChI
InChI=1S/C4H3NOS/c6-2-4-1-5-7-3-4/h1-3H
InChIKey
UNRYEXYOMXENNP-UHFFFAOYSA-N
Compound name
1,2-thiazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

125
Patents

112.99354 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe