CID 342109

2-cyano-6-methoxy benzothiazole

Structural Information

Molecular Formula
C9H6N2OS
SMILES
COC1=CC2=C(C=C1)N=C(S2)C#N
InChI
InChI=1S/C9H6N2OS/c1-12-6-2-3-7-8(4-6)13-9(5-10)11-7/h2-4H,1H3
InChIKey
DEWDWBYQOFXKIH-UHFFFAOYSA-N
Compound name
6-methoxy-1,3-benzothiazole-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

239
Patents

190.02008 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.02736 142.1
[M+Na]+ 213.00930 156.4
[M-H]- 189.01280 146.2
[M+NH4]+ 208.05390 162.4
[M+K]+ 228.98324 151.9
[M+H-H2O]+ 173.01734 129.9
[M+HCOO]- 235.01828 159.1
[M+CH3COO]- 249.03393 155.4
[M+Na-2H]- 210.99475 146.6
[M]+ 190.01953 142.5
[M]- 190.02063 142.5
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