CID 6444911

2-propenoic acid, 2-methyl-3-(4-methylphenyl)-, 7-nitro-8-quinolinyl ester

Structural Information

Molecular Formula
C20H16N2O4
SMILES
CC1=CC=C(C=C1)/C=C(\C)/C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C20H16N2O4/c1-13-5-7-15(8-6-13)12-14(2)20(23)26-19-17(22(24)25)10-9-16-4-3-11-21-18(16)19/h3-12H,1-2H3/b14-12+
InChIKey
KECYJQRELPUNDK-WYMLVPIESA-N
Compound name
(7-nitroquinolin-8-yl) (E)-2-methyl-3-(4-methylphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.111 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.118276 181.1
[M+Na]+ 371.100218 186.7
[M-H]- 347.103724 187.1
[M+NH4]+ 366.144823 192.3
[M+K]+ 387.074158 178.3
[M+H-H2O]+ 331.108260 175.9
[M+HCOO]- 393.109201 201.3
[M+CH3COO]- 407.124851 207.8
[M+Na-2H]- 369.085666 186.1
[M]+ 348.11045142 181.1
[M]- 348.11154858 181.1
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.