CID 22390231

4-methylisothiazole-5-carbaldehyde

Structural Information

Molecular Formula
C5H5NOS
SMILES
CC1=C(SN=C1)C=O
InChI
InChI=1S/C5H5NOS/c1-4-2-6-8-5(4)3-7/h2-3H,1H3
InChIKey
MMABGRJFGBUSEF-UHFFFAOYSA-N
Compound name
4-methyl-1,2-thiazole-5-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

127.009186 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.01646 123.9
[M+Na]+ 149.99840 135.7
[M+NH4]+ 145.04301 133.0
[M+K]+ 165.97234 129.5
[M-H]- 126.00191 125.1
[M+Na-2H]- 147.98385 129.2
[M]+ 127.00864 126.3
[M]- 127.00973 126.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe