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

5
Patents

197.00659 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.013866 136.4
[M+Na]+ 219.995808 149.6
[M-H]- 195.999314 141.1
[M+NH4]+ 215.040413 159.8
[M+K]+ 235.969748 144.5
[M+H-H2O]+ 180.003850 131.9
[M+HCOO]- 242.004791 152.2
[M+CH3COO]- 256.020441 151.5
[M+Na-2H]- 217.981256 141.0
[M]+ 197.00604142 143.0
[M]- 197.00713858 143.0
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