CID 7059202

2-chloro-5,6-dimethoxy-1,3-benzothiazole

Structural Information

Molecular Formula
C9H8ClNO2S
SMILES
COC1=C(C=C2C(=C1)N=C(S2)Cl)OC
InChI
InChI=1S/C9H8ClNO2S/c1-12-6-3-5-8(4-7(6)13-2)14-9(10)11-5/h3-4H,1-2H3
InChIKey
VQLUSLHALUKRLE-UHFFFAOYSA-N
Compound name
2-chloro-5,6-dimethoxy-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
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]+ 230.00371 142.9
[M+Na]+ 251.98565 156.5
[M-H]- 227.98915 147.8
[M+NH4]+ 247.03025 165.0
[M+K]+ 267.95959 152.4
[M+H-H2O]+ 211.99369 138.3
[M+HCOO]- 273.99463 159.0
[M+CH3COO]- 288.01028 186.1
[M+Na-2H]- 249.97110 147.0
[M]+ 228.99588 152.6
[M]- 228.99698 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

patents stripe