CID 207001

Brn 1551477

Structural Information

Molecular Formula
C20H18N2O4
SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C20H18N2O4/c1-20(2,3)15-9-6-14(7-10-15)19(23)26-18-16(22(24)25)11-8-13-5-4-12-21-17(13)18/h4-12H,1-3H3
InChIKey
PUXRCNPDZCNYOX-UHFFFAOYSA-N
Compound name
(7-nitroquinolin-8-yl) 4-tert-butylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

350.12665 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.13393 179.1
[M+Na]+ 373.11587 194.4
[M+NH4]+ 368.16047 186.2
[M+K]+ 389.08981 190.2
[M-H]- 349.11937 183.9
[M+Na-2H]- 371.10132 187.1
[M]+ 350.12610 182.7
[M]- 350.12720 182.7
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

patents stripe