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

16
Patents

182.99095 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.99823 132.0
[M+Na]+ 205.98017 144.8
[M-H]- 181.98367 136.4
[M+NH4]+ 201.02477 155.6
[M+K]+ 221.95411 139.9
[M+H-H2O]+ 165.98821 127.4
[M+HCOO]- 227.98915 148.1
[M+CH3COO]- 242.00480 147.2
[M+Na-2H]- 203.96562 137.7
[M]+ 182.99040 137.8
[M]- 182.99150 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