CID 590492

Oprea1_797254

Structural Information

Molecular Formula
C16H16N2O4
SMILES
C1=CC=C(C=C1)C=NC(CO)C(C2=CC=C(C=C2)[N+](=O)[O-])O
InChI
InChI=1S/C16H16N2O4/c19-11-15(17-10-12-4-2-1-3-5-12)16(20)13-6-8-14(9-7-13)18(21)22/h1-10,15-16,19-20H,11H2
InChIKey
AIPCTGYIYJYHIJ-UHFFFAOYSA-N
Compound name
2-(benzylideneamino)-1-(4-nitrophenyl)propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.111 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.118276 167.2
[M+Na]+ 323.100218 170.3
[M-H]- 299.103724 172.0
[M+NH4]+ 318.144823 179.5
[M+K]+ 339.074158 163.1
[M+H-H2O]+ 283.108260 163.4
[M+HCOO]- 345.109201 190.0
[M+CH3COO]- 359.124851 196.8
[M+Na-2H]- 321.085666 172.2
[M]+ 300.11045142 164.3
[M]- 300.11154858 164.3
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.