CID 2049879

80945-84-2

Structural Information

Molecular Formula
C9H8ClNS
SMILES
CC1=C2C(=C(C=C1)C)SC(=N2)Cl
InChI
InChI=1S/C9H8ClNS/c1-5-3-4-6(2)8-7(5)11-9(10)12-8/h3-4H,1-2H3
InChIKey
DIJHKAKLKUEUSL-UHFFFAOYSA-N
Compound name
2-chloro-4,7-dimethyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

17
Patents

197.00659 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.01387 136.1
[M+Na]+ 219.99581 150.2
[M-H]- 195.99931 141.1
[M+NH4]+ 215.04041 159.8
[M+K]+ 235.96975 145.0
[M+H-H2O]+ 180.00385 131.9
[M+HCOO]- 242.00479 151.8
[M+CH3COO]- 256.02044 151.6
[M+Na-2H]- 217.98126 140.0
[M]+ 197.00604 143.1
[M]- 197.00714 143.1
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