CID 372119

Nsc647064

Structural Information

Molecular Formula
C12H6N2OS
SMILES
C1=CC=C2C(=C1)C3=C(O2)C=CC4=NSN=C43
InChI
InChI=1S/C12H6N2OS/c1-2-4-9-7(3-1)11-10(15-9)6-5-8-12(11)14-16-13-8/h1-6H
InChIKey
HVAOYRJPFNGSDQ-UHFFFAOYSA-N
Compound name
[1]benzofuro[2,3-g][2,1,3]benzothiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.02008 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.02736 142.2
[M+Na]+ 249.00930 157.9
[M-H]- 225.01280 149.2
[M+NH4]+ 244.05390 164.9
[M+K]+ 264.98324 154.3
[M+H-H2O]+ 209.01734 137.4
[M+HCOO]- 271.01828 162.3
[M+CH3COO]- 285.03393 158.0
[M+Na-2H]- 246.99475 150.1
[M]+ 226.01953 151.0
[M]- 226.02063 151.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.