CID 10821026

4-chlorobenzothiazole

Structural Information

Molecular Formula
C7H4ClNS
SMILES
C1=CC2=C(C(=C1)Cl)N=CS2
InChI
InChI=1S/C7H4ClNS/c8-5-2-1-3-6-7(5)9-4-10-6/h1-4H
InChIKey
IFEPGHPDQJOYGG-UHFFFAOYSA-N
Compound name
4-chloro-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1460
Patents

168.9753 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.98258 127.4
[M+Na]+ 191.96452 140.6
[M-H]- 167.96802 132.0
[M+NH4]+ 187.00912 151.5
[M+K]+ 207.93846 136.0
[M+H-H2O]+ 151.97256 123.0
[M+HCOO]- 213.97350 143.8
[M+CH3COO]- 227.98915 143.0
[M+Na-2H]- 189.94997 133.6
[M]+ 168.97475 132.8
[M]- 168.97585 132.8
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