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 182.1
[M+Na]+ 373.11587 188.3
[M-H]- 349.11937 188.6
[M+NH4]+ 368.16047 193.6
[M+K]+ 389.08981 180.5
[M+H-H2O]+ 333.12391 177.4
[M+HCOO]- 395.12485 201.6
[M+CH3COO]- 409.14050 208.2
[M+Na-2H]- 371.10132 189.7
[M]+ 350.12610 183.0
[M]- 350.12720 183.0
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