CID 3002899

2-tert-butyl-8-nitroquinoline

Structural Information

Molecular Formula
C13H14N2O2
SMILES
CC(C)(C)C1=NC2=C(C=CC=C2[N+](=O)[O-])C=C1
InChI
InChI=1S/C13H14N2O2/c1-13(2,3)11-8-7-9-5-4-6-10(15(16)17)12(9)14-11/h4-8H,1-3H3
InChIKey
YLBKXSDEWVMGQE-UHFFFAOYSA-N
Compound name
2-tert-butyl-8-nitroquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

230.10553 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.11281 150.2
[M+Na]+ 253.09475 158.3
[M-H]- 229.09825 153.9
[M+NH4]+ 248.13935 167.6
[M+K]+ 269.06869 151.3
[M+H-H2O]+ 213.10279 148.2
[M+HCOO]- 275.10373 171.6
[M+CH3COO]- 289.11938 186.7
[M+Na-2H]- 251.08020 160.4
[M]+ 230.10498 149.9
[M]- 230.10608 149.9
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

No patent data available for this compound.