CID 304978

2-(chloromethyl)benzothiazole

Structural Information

Molecular Formula
C8H6ClNS
SMILES
C1=CC=C2C(=C1)N=C(S2)CCl
InChI
InChI=1S/C8H6ClNS/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5H2
InChIKey
SERUZNHRWBXDOX-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

697
Patents

182.99095 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.998226 132.0
[M+Na]+ 205.980168 144.8
[M-H]- 181.983674 136.4
[M+NH4]+ 201.024773 155.6
[M+K]+ 221.954108 139.9
[M+H-H2O]+ 165.988210 127.4
[M+HCOO]- 227.989151 148.1
[M+CH3COO]- 242.004801 147.2
[M+Na-2H]- 203.965616 137.7
[M]+ 182.99040142 137.8
[M]- 182.99149858 137.8
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