CID 67965930

1262889-04-2

Structural Information

Molecular Formula
C8H6ClNS
SMILES
C1=CC2=C(C=C1CCl)N=CS2
InChI
InChI=1S/C8H6ClNS/c9-4-6-1-2-8-7(3-6)10-5-11-8/h1-3,5H,4H2
InChIKey
ZGMXQRNBFSKEJD-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

182.99095 Da
Monoisotopic Mass

2.4
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

No literature data available for this compound.

Patent stripe

patents stripe