CID 2049882

2-chloro-4,7-dimethoxy-1,3-benzothiazole

Structural Information

Molecular Formula
C9H8ClNO2S
SMILES
COC1=C2C(=C(C=C1)OC)SC(=N2)Cl
InChI
InChI=1S/C9H8ClNO2S/c1-12-5-3-4-6(13-2)8-7(5)11-9(10)14-8/h3-4H,1-2H3
InChIKey
HHZVUGPLXAGVOJ-UHFFFAOYSA-N
Compound name
2-chloro-4,7-dimethoxy-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

228.99643 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.003706 142.9
[M+Na]+ 251.985648 156.5
[M-H]- 227.989154 147.8
[M+NH4]+ 247.030253 165.0
[M+K]+ 267.959588 152.4
[M+H-H2O]+ 211.993690 138.3
[M+HCOO]- 273.994631 159.0
[M+CH3COO]- 288.010281 186.1
[M+Na-2H]- 249.971096 147.0
[M]+ 228.99588142 152.6
[M]- 228.99697858 152.6
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

No patent data available for this compound.