CID 57269290

Methylisothiazolone

Structural Information

Molecular Formula
C4H5NOS
SMILES
CC1=NS(=O)C=C1
InChI
InChI=1S/C4H5NOS/c1-4-2-3-7(6)5-4/h2-3H,1H3
InChIKey
KFGWEMFTDGCYSK-UHFFFAOYSA-N
Compound name
3-methyl-1,2-thiazole 1-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

429
References

2021
Patents

115.009186 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 116.01646 116.9
[M+Na]+ 137.99840 128.2
[M-H]- 114.00191 120.5
[M+NH4]+ 133.04301 141.1
[M+K]+ 153.97234 126.8
[M+H-H2O]+ 98.006446 111.9
[M+HCOO]- 160.00739 137.7
[M+CH3COO]- 174.02304 165.2
[M+Na-2H]- 135.98385 120.9
[M]+ 115.00864 119.7
[M]- 115.00973 119.7
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