CID 6434042

Butanoic acid, 2-(phenylmethylene)-, 7-nitro-8-quinolinyl ester

Structural Information

Molecular Formula
C20H16N2O4
SMILES
CC/C(=C\C1=CC=CC=C1)/C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C20H16N2O4/c1-2-15(13-14-7-4-3-5-8-14)20(23)26-19-17(22(24)25)11-10-16-9-6-12-21-18(16)19/h3-13H,2H2,1H3/b15-13+
InChIKey
ZMXQHSVNMQOTDB-FYWRMAATSA-N
Compound name
(7-nitroquinolin-8-yl) (2E)-2-benzylidenebutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.111 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.118276 181.2
[M+Na]+ 371.100218 185.9
[M-H]- 347.103724 186.8
[M+NH4]+ 366.144823 192.1
[M+K]+ 387.074158 177.4
[M+H-H2O]+ 331.108260 175.8
[M+HCOO]- 393.109201 201.4
[M+CH3COO]- 407.124851 206.7
[M+Na-2H]- 369.085666 186.8
[M]+ 348.11045142 180.7
[M]- 348.11154858 180.7
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.