CID 136499

4-methylisothiazole

Structural Information

Molecular Formula
C4H5NS
SMILES
CC1=CSN=C1
InChI
InChI=1S/C4H5NS/c1-4-2-5-6-3-4/h2-3H,1H3
InChIKey
YUTQRQJTFPEEPB-UHFFFAOYSA-N
Compound name
4-methyl-1,2-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

681
Patents

99.01427 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 100.02155 116.1
[M+Na]+ 122.00349 128.3
[M+NH4]+ 117.04809 126.4
[M+K]+ 137.97743 121.7
[M-H]- 98.006994 118.2
[M+Na-2H]- 119.98894 122.6
[M]+ 99.013721 118.9
[M]- 99.014819 118.9
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