CID 3008476

2,4-ditert-butyl-8-nitro-quinoline

Structural Information

Molecular Formula
C17H22N2O2
SMILES
CC(C)(C)C1=CC(=NC2=C1C=CC=C2[N+](=O)[O-])C(C)(C)C
InChI
InChI=1S/C17H22N2O2/c1-16(2,3)12-10-14(17(4,5)6)18-15-11(12)8-7-9-13(15)19(20)21/h7-10H,1-6H3
InChIKey
WQSPXBBFCRZSRI-UHFFFAOYSA-N
Compound name
2,4-ditert-butyl-8-nitroquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

286.16812 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.17540 168.2
[M+Na]+ 309.15734 175.9
[M-H]- 285.16084 172.0
[M+NH4]+ 304.20194 183.8
[M+K]+ 325.13128 168.7
[M+H-H2O]+ 269.16538 166.4
[M+HCOO]- 331.16632 186.7
[M+CH3COO]- 345.18197 199.7
[M+Na-2H]- 307.14279 177.1
[M]+ 286.16757 169.1
[M]- 286.16867 169.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.