CID 33344

5-chloro-2-methyl-4-isothiazolin-3-one

Structural Information

Molecular Formula
C4H4ClNOS
SMILES
CN1C(=O)C=C(S1)Cl
InChI
InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3
InChIKey
DHNRXBZYEKSXIM-UHFFFAOYSA-N
Compound name
5-chloro-2-methyl-1,2-thiazol-3-one
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

303
References

40683
Patents

148.97021 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.977486 122.8
[M+Na]+ 171.959428 135.5
[M-H]- 147.962934 126.6
[M+NH4]+ 167.004033 146.7
[M+K]+ 187.933368 132.3
[M+H-H2O]+ 131.967470 118.8
[M+HCOO]- 193.968411 138.9
[M+CH3COO]- 207.984061 170.2
[M+Na-2H]- 169.944876 125.7
[M]+ 148.96966142 127.5
[M]- 148.97075858 127.5
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