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

1
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

patents stripe