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

literature stripe

Patent stripe

patents stripe