CID 3087591

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

Structural Information

Molecular Formula
C11H12N4O4S
SMILES
CCN1CCN2C3=C(C=CC(=C3)[N+](=O)[O-])N=C2S1(=O)=O
InChI
InChI=1S/C11H12N4O4S/c1-2-13-5-6-14-10-7-8(15(16)17)3-4-9(10)12-11(14)20(13,18)19/h3-4,7H,2,5-6H2,1H3
InChIKey
RKBQFGUKJPAILP-UHFFFAOYSA-N
Compound name
2-ethyl-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

8
Patents

296.05792 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.06520 158.9
[M+Na]+ 319.04714 169.7
[M-H]- 295.05064 161.6
[M+NH4]+ 314.09174 176.0
[M+K]+ 335.02108 161.7
[M+H-H2O]+ 279.05518 156.6
[M+HCOO]- 341.05612 174.5
[M+CH3COO]- 355.07177 192.9
[M+Na-2H]- 317.03259 167.2
[M]+ 296.05737 161.7
[M]- 296.05847 161.7
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

patents stripe