CID 6870110

2-nitrobenzaldehyde semicarbazone

Structural Information

Molecular Formula
C8H8N4O3
SMILES
C1=CC=C(C(=C1)/C=N/NC(=O)N)[N+](=O)[O-]
InChI
InChI=1S/C8H8N4O3/c9-8(13)11-10-5-6-3-1-2-4-7(6)12(14)15/h1-5H,(H3,9,11,13)/b10-5+
InChIKey
OEOKLBSECDAYSM-BJMVGYQFSA-N
Compound name
[(E)-(2-nitrophenyl)methylideneamino]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

208.05965 Da
Monoisotopic Mass

1.0
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

No literature data available for this compound.

Patent stripe

patents stripe