CID 2049877

2-chloro-4,5-dimethyl-1,3-benzothiazole

Structural Information

Molecular Formula
C9H8ClNS
SMILES
CC1=C(C2=C(C=C1)SC(=N2)Cl)C
InChI
InChI=1S/C9H8ClNS/c1-5-3-4-7-8(6(5)2)11-9(10)12-7/h3-4H,1-2H3
InChIKey
VYRHPKBFYYWGCH-UHFFFAOYSA-N
Compound name
2-chloro-4,5-dimethyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
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

No literature data available for this compound.

Patent stripe

patents stripe