CID 12210645

3-chloro-2,1-benzothiazole

Structural Information

Molecular Formula
C7H4ClNS
SMILES
C1=CC2=C(SN=C2C=C1)Cl
InChI
InChI=1S/C7H4ClNS/c8-7-5-3-1-2-4-6(5)9-10-7/h1-4H
InChIKey
CIFCCUQGFJASPU-UHFFFAOYSA-N
Compound name
3-chloro-2,1-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

168.9753 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.98258 128.1
[M+Na]+ 191.96452 143.8
[M+NH4]+ 187.00912 139.5
[M+K]+ 207.93846 135.1
[M-H]- 167.96802 131.5
[M+Na-2H]- 189.94997 136.3
[M]+ 168.97475 132.2
[M]- 168.97585 132.2
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