CID 2049880

2-chloro-5,7-dimethyl-1,3-benzothiazole

Structural Information

Molecular Formula
C9H8ClNS
SMILES
CC1=CC(=C2C(=C1)N=C(S2)Cl)C
InChI
InChI=1S/C9H8ClNS/c1-5-3-6(2)8-7(4-5)11-9(10)12-8/h3-4H,1-2H3
InChIKey
UMPCQBBRKCVELL-UHFFFAOYSA-N
Compound name
2-chloro-5,7-dimethyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

197.00659 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.013866 136.1
[M+Na]+ 219.995808 150.2
[M-H]- 195.999314 141.1
[M+NH4]+ 215.040413 159.8
[M+K]+ 235.969748 145.0
[M+H-H2O]+ 180.003850 131.9
[M+HCOO]- 242.004791 151.8
[M+CH3COO]- 256.020441 151.6
[M+Na-2H]- 217.981256 140.0
[M]+ 197.00604142 143.1
[M]- 197.00713858 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