CID 2729726

Oprea1_353412

Structural Information

Molecular Formula
C13H16N4O2
SMILES
CN(C)CCNC1=C2C(=C(C=C1)[N+](=O)[O-])C=CC=N2
InChI
InChI=1S/C13H16N4O2/c1-16(2)9-8-14-11-5-6-12(17(18)19)10-4-3-7-15-13(10)11/h3-7,14H,8-9H2,1-2H3
InChIKey
WWHKTMSLHKICMD-UHFFFAOYSA-N
Compound name
N',N'-dimethyl-N-(5-nitroquinolin-8-yl)ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

260.12732 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.134596 155.4
[M+Na]+ 283.116538 161.0
[M-H]- 259.120044 159.8
[M+NH4]+ 278.161143 171.0
[M+K]+ 299.090478 154.9
[M+H-H2O]+ 243.124580 151.5
[M+HCOO]- 305.125521 180.7
[M+CH3COO]- 319.141171 200.2
[M+Na-2H]- 281.101986 164.8
[M]+ 260.12677142 155.3
[M]- 260.12786858 155.3
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.