CID 2315866

99849-18-0

Structural Information

Molecular Formula
C9H8ClNS
SMILES
CC1=NC2=C(S1)C=CC(=C2)CCl
InChI
InChI=1S/C9H8ClNS/c1-6-11-8-4-7(5-10)2-3-9(8)12-6/h2-4H,5H2,1H3
InChIKey
QZFLAUOKNXRSMY-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-2-methyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
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 136.4
[M+Na]+ 219.99581 149.6
[M-H]- 195.99931 141.1
[M+NH4]+ 215.04041 159.8
[M+K]+ 235.96975 144.5
[M+H-H2O]+ 180.00385 131.9
[M+HCOO]- 242.00479 152.2
[M+CH3COO]- 256.02044 151.5
[M+Na-2H]- 217.98126 141.0
[M]+ 197.00604 143.0
[M]- 197.00714 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

literature stripe

Patent stripe

No patent data available for this compound.