CID 3040454

Benzoic acid, 2,3,5,6-tetramethyl-, 7-nitro-8-quinolinyl ester

Structural Information

Molecular Formula
C20H18N2O4
SMILES
CC1=CC(=C(C(=C1C)C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-])C)C
InChI
InChI=1S/C20H18N2O4/c1-11-10-12(2)14(4)17(13(11)3)20(23)26-19-16(22(24)25)8-7-15-6-5-9-21-18(15)19/h5-10H,1-4H3
InChIKey
LQPDCJSHVKMYNV-UHFFFAOYSA-N
Compound name
(7-nitroquinolin-8-yl) 2,3,5,6-tetramethylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

350.12665 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.13393 181.2
[M+Na]+ 373.11587 197.9
[M+NH4]+ 368.16047 188.5
[M+K]+ 389.08981 192.9
[M-H]- 349.11937 186.8
[M+Na-2H]- 371.10132 188.3
[M]+ 350.12610 185.2
[M]- 350.12720 185.2
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

patents stripe