CID 94063

Einecs 261-267-9

Structural Information

Molecular Formula
C22H28N2O6
SMILES
CCCOC1=CC(=C(C(=C1)OCCC)C=NC2=C(C=CC(=C2)[N+](=O)[O-])O)OCCC
InChI
InChI=1S/C22H28N2O6/c1-4-9-28-17-13-21(29-10-5-2)18(22(14-17)30-11-6-3)15-23-19-12-16(24(26)27)7-8-20(19)25/h7-8,12-15,25H,4-6,9-11H2,1-3H3
InChIKey
QNFLOJLBFREGQP-UHFFFAOYSA-N
Compound name
4-nitro-2-[(2,4,6-tripropoxyphenyl)methylideneamino]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.19473 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.20201 201.9
[M+Na]+ 439.18395 206.3
[M-H]- 415.18745 208.2
[M+NH4]+ 434.22855 211.2
[M+K]+ 455.15789 199.1
[M+H-H2O]+ 399.19199 196.4
[M+HCOO]- 461.19293 226.1
[M+CH3COO]- 475.20858 224.9
[M+Na-2H]- 437.16940 204.2
[M]+ 416.19418 208.2
[M]- 416.19528 208.2
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.