CID 3006720

Benzothiazole, 2,3-dihydro-2-(1-oxido-2-pyridinyl)-

Structural Information

Molecular Formula
C12H10N2OS
SMILES
C1=CC=C2C(=C1)NC(S2)C3=CC=CC=[N+]3[O-]
InChI
InChI=1S/C12H10N2OS/c15-14-8-4-3-6-10(14)12-13-9-5-1-2-7-11(9)16-12/h1-8,12-13H
InChIKey
ZGHOQWDLAJBFCD-UHFFFAOYSA-N
Compound name
2-(1-oxidopyridin-1-ium-2-yl)-2,3-dihydro-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

230.05139 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.05867 146.4
[M+Na]+ 253.04061 155.2
[M-H]- 229.04411 149.4
[M+NH4]+ 248.08521 163.5
[M+K]+ 269.01455 144.8
[M+H-H2O]+ 213.04865 144.2
[M+HCOO]- 275.04959 161.1
[M+CH3COO]- 289.06524 175.1
[M+Na-2H]- 251.02606 151.9
[M]+ 230.05084 142.7
[M]- 230.05194 142.7
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.