CID 67515

Isothiazole

Structural Information

Molecular Formula
C3H3NS
SMILES
C1=CSN=C1
InChI
InChI=1S/C3H3NS/c1-2-4-5-3-1/h1-3H
InChIKey
ZLTPDFXIESTBQG-UHFFFAOYSA-N
Compound name
1,2-thiazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

36
References

133023
Patents

84.99862 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 86.005896 110.3
[M+Na]+ 107.98784 120.0
[M-H]- 83.991344 113.3
[M+NH4]+ 103.03244 135.1
[M+K]+ 123.96178 119.4
[M+H-H2O]+ 67.995880 105.0
[M+HCOO]- 129.99682 131.1
[M+CH3COO]- 144.01247 159.1
[M+Na-2H]- 105.97329 116.2
[M]+ 84.998071 111.2
[M]- 84.999169 111.2
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