CID 6444906

Alpha-(phenylmethylene)benzeneacetic acid 7-nitro-8-quinolinyl ester

Structural Information

Molecular Formula
C24H16N2O4
SMILES
C1=CC=C(C=C1)/C=C(\C2=CC=CC=C2)/C(=O)OC3=C(C=CC4=C3N=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C24H16N2O4/c27-24(20(18-10-5-2-6-11-18)16-17-8-3-1-4-9-17)30-23-21(26(28)29)14-13-19-12-7-15-25-22(19)23/h1-16H/b20-16+
InChIKey
XAGFHULNGIUZEC-CAPFRKAQSA-N
Compound name
(7-nitroquinolin-8-yl) (E)-2,3-diphenylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.111 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.11828 193.9
[M+Na]+ 419.10022 197.3
[M-H]- 395.10372 202.1
[M+NH4]+ 414.14482 201.7
[M+K]+ 435.07416 187.7
[M+H-H2O]+ 379.10826 186.4
[M+HCOO]- 441.10920 213.5
[M+CH3COO]- 455.12485 214.9
[M+Na-2H]- 417.08567 199.7
[M]+ 396.11045 191.7
[M]- 396.11155 191.7
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.