CID 3087594

2h-1,2,5-thiadiazino(5,6-a)benzimidazole, 3,4-dihydro-2-butyl-7-nitro-, 1,1-dioxide

Structural Information

Molecular Formula
C13H16N4O4S
SMILES
CCCCN1CCN2C3=C(C=CC(=C3)[N+](=O)[O-])N=C2S1(=O)=O
InChI
InChI=1S/C13H16N4O4S/c1-2-3-6-15-7-8-16-12-9-10(17(18)19)4-5-11(12)14-13(16)22(15,20)21/h4-5,9H,2-3,6-8H2,1H3
InChIKey
FESFRGJPLPFHKY-UHFFFAOYSA-N
Compound name
2-butyl-7-nitro-3,4-dihydro-[1,2,5]thiadiazino[5,6-a]benzimidazole 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

324.08923 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.09651 168.3
[M+Na]+ 347.07845 181.1
[M+NH4]+ 342.12305 176.2
[M+K]+ 363.05239 175.8
[M-H]- 323.08195 169.4
[M+Na-2H]- 345.06390 172.7
[M]+ 324.08868 170.8
[M]- 324.08978 170.8
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

patents stripe