CID 135409158

Nsc661218

Structural Information

Molecular Formula
C9H6N4OS2
SMILES
C=CCC1=C(C2=NSN=C2C3=NSN=C13)O
InChI
InChI=1S/C9H6N4OS2/c1-2-3-4-5-6(11-15-10-5)7-8(9(4)14)13-16-12-7/h2,14H,1,3H2
InChIKey
VTROZZMQOVZOOU-UHFFFAOYSA-N
Compound name
5-prop-2-enyl-[1,2,5]thiadiazolo[3,4-g][2,1,3]benzothiadiazol-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.9983 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.00558 148.4
[M+Na]+ 272.98752 165.0
[M-H]- 248.99102 150.1
[M+NH4]+ 268.03212 167.7
[M+K]+ 288.96146 159.1
[M+H-H2O]+ 232.99556 144.1
[M+HCOO]- 294.99650 161.2
[M+CH3COO]- 309.01215 162.2
[M+Na-2H]- 270.97297 151.1
[M]+ 249.99775 156.7
[M]- 249.99885 156.7
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.