CID 5705539

1,3-benzodioxole-5-carbaldehyde semicarbazone

Structural Information

Molecular Formula
C9H9N3O3
SMILES
C1OC2=C(O1)C=C(C=C2)/C=N/NC(=O)N
InChI
InChI=1S/C9H9N3O3/c10-9(13)12-11-4-6-1-2-7-8(3-6)15-5-14-7/h1-4H,5H2,(H3,10,12,13)/b11-4+
InChIKey
UXJOKOHHCILTGL-NYYWCZLTSA-N
Compound name
[(E)-1,3-benzodioxol-5-ylmethylideneamino]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

207.06439 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.071666 141.9
[M+Na]+ 230.053608 148.7
[M-H]- 206.057114 148.7
[M+NH4]+ 225.098213 160.3
[M+K]+ 246.027548 149.4
[M+H-H2O]+ 190.061650 135.3
[M+HCOO]- 252.062591 167.7
[M+CH3COO]- 266.078241 191.5
[M+Na-2H]- 228.039056 150.3
[M]+ 207.06384142 142.3
[M]- 207.06493858 142.3
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

patents stripe