CID 6434042

Brn 1552130

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]+ 349.11828 181.2
[M+Na]+ 371.10022 185.9
[M-H]- 347.10372 186.8
[M+NH4]+ 366.14482 192.1
[M+K]+ 387.07416 177.4
[M+H-H2O]+ 331.10826 175.8
[M+HCOO]- 393.10920 201.4
[M+CH3COO]- 407.12485 206.7
[M+Na-2H]- 369.08567 186.8
[M]+ 348.11045 180.7
[M]- 348.11155 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.