CID 372045

Nsc646860

Structural Information

Molecular Formula
C17H24N4O2
SMILES
CC1=C2C(=C(C=C1)[N+](=O)[O-])C(=C(C(=N2)C)C)NCCCN(C)C
InChI
InChI=1S/C17H24N4O2/c1-11-7-8-14(21(22)23)15-16(11)19-13(3)12(2)17(15)18-9-6-10-20(4)5/h7-8H,6,9-10H2,1-5H3,(H,18,19)
InChIKey
VRALCVSJHCDKKT-UHFFFAOYSA-N
Compound name
N',N'-dimethyl-N-(2,3,8-trimethyl-5-nitroquinolin-4-yl)propane-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.1899 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.19718 175.6
[M+Na]+ 339.17912 182.2
[M-H]- 315.18262 180.4
[M+NH4]+ 334.22372 189.9
[M+K]+ 355.15306 175.3
[M+H-H2O]+ 299.18716 171.7
[M+HCOO]- 361.18810 199.4
[M+CH3COO]- 375.20375 215.8
[M+Na-2H]- 337.16457 180.8
[M]+ 316.18935 178.0
[M]- 316.19045 178.0
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.