CID 3006717

2-(5-nitro-2-furyl)-2,3-dihydro-1,3-benzothiazole

Structural Information

Molecular Formula
C11H8N2O3S
SMILES
C1=CC=C2C(=C1)NC(S2)C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C11H8N2O3S/c14-13(15)10-6-5-8(16-10)11-12-7-3-1-2-4-9(7)17-11/h1-6,11-12H
InChIKey
NAHZDYWPERFGAW-UHFFFAOYSA-N
Compound name
2-(5-nitrofuran-2-yl)-2,3-dihydro-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

248.02556 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.03284 150.5
[M+Na]+ 271.01478 158.7
[M-H]- 247.01828 157.3
[M+NH4]+ 266.05938 168.8
[M+K]+ 286.98872 151.9
[M+H-H2O]+ 231.02282 149.7
[M+HCOO]- 293.02376 168.7
[M+CH3COO]- 307.03941 180.8
[M+Na-2H]- 269.00023 155.1
[M]+ 248.02501 149.9
[M]- 248.02611 149.9
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.