CID 219826

3-nitrobenzaldehyde semicarbazone

Structural Information

Molecular Formula
C8H8N4O3
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C=NNC(=O)N
InChI
InChI=1S/C8H8N4O3/c9-8(13)11-10-5-6-2-1-3-7(4-6)12(14)15/h1-5H,(H3,9,11,13)
InChIKey
OOGYRKBIKDXALD-UHFFFAOYSA-N
Compound name
[(3-nitrophenyl)methylideneamino]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

208.05965 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.066926 138.7
[M+Na]+ 231.048868 144.2
[M-H]- 207.052374 143.4
[M+NH4]+ 226.093473 155.9
[M+K]+ 247.022808 139.1
[M+H-H2O]+ 191.056910 136.0
[M+HCOO]- 253.057851 168.1
[M+CH3COO]- 267.073501 186.7
[M+Na-2H]- 229.034316 147.0
[M]+ 208.05910142 135.1
[M]- 208.06019858 135.1
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