CID 43303903

5717-91-9

Structural Information

Molecular Formula
C9H8ClNS
SMILES
CC1=CC2=C(C=C1)SC(=N2)CCl
InChI
InChI=1S/C9H8ClNS/c1-6-2-3-8-7(4-6)11-9(5-10)12-8/h2-4H,5H2,1H3
InChIKey
JTAKLGFADWCFCL-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-5-methyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

197.00659 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.01387 137.3
[M+Na]+ 219.99581 153.0
[M+NH4]+ 215.04041 148.4
[M+K]+ 235.96975 144.0
[M-H]- 195.99931 140.7
[M+Na-2H]- 217.98126 144.8
[M]+ 197.00604 141.5
[M]- 197.00714 141.5
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