CID 304978

2-(chloromethyl)-1,3-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

547
Patents

182.99095 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.99823 132.6
[M+Na]+ 205.98017 148.2
[M+NH4]+ 201.02477 143.8
[M+K]+ 221.95411 139.2
[M-H]- 181.98367 136.0
[M+Na-2H]- 203.96562 140.5
[M]+ 182.99040 136.7
[M]- 182.99150 136.7
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