CID 9570632

Brn 2794450

Structural Information

Molecular Formula
C23H18N4O6
SMILES
CC(=O)NC1=CC=C(C=C1)C(=O)N/N=C/C2=CC=CC=C2OC(=O)C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C23H18N4O6/c1-15(28)25-19-11-9-16(10-12-19)22(29)26-24-14-18-5-2-3-8-21(18)33-23(30)17-6-4-7-20(13-17)27(31)32/h2-14H,1H3,(H,25,28)(H,26,29)/b24-14+
InChIKey
SCQITSHXHCFQHL-ZVHZXABRSA-N
Compound name
[2-[(E)-[(4-acetamidobenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.12262 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.12990 202.2
[M+Na]+ 469.11184 203.6
[M-H]- 445.11534 212.4
[M+NH4]+ 464.15644 208.3
[M+K]+ 485.08578 197.1
[M+H-H2O]+ 429.11988 194.8
[M+HCOO]- 491.12082 228.1
[M+CH3COO]- 505.13647 231.9
[M+Na-2H]- 467.09729 206.3
[M]+ 446.12207 201.4
[M]- 446.12317 201.4
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

No patent data available for this compound.