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 182.5
[M+Na]+ 373.11587 190.8
[M-H]- 349.11937 189.6
[M+NH4]+ 368.16047 194.6
[M+K]+ 389.08981 182.6
[M+H-H2O]+ 333.12391 177.6
[M+HCOO]- 395.12485 203.4
[M+CH3COO]- 409.14050 212.3
[M+Na-2H]- 371.10132 186.6
[M]+ 350.12610 185.1
[M]- 350.12720 185.1
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

patents stripe