CID 3776930

Nsc640660

Structural Information

Molecular Formula
C15H21N4O2
SMILES
C[N+]1=C2C=CC=C(C2=C(C=C1)NCCCN(C)C)[N+](=O)[O-]
InChI
InChI=1S/C15H20N4O2/c1-17(2)10-5-9-16-12-8-11-18(3)13-6-4-7-14(15(12)13)19(20)21/h4,6-8,11H,5,9-10H2,1-3H3/p+1
InChIKey
UHGSVJCFFMUVBC-UHFFFAOYSA-O
Compound name
N',N'-dimethyl-N-(1-methyl-5-nitroquinolin-1-ium-4-yl)propane-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.16644 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.17372 166.7
[M+Na]+ 312.15566 172.0
[M-H]- 288.15916 171.2
[M+NH4]+ 307.20026 180.9
[M+K]+ 328.12960 160.0
[M+H-H2O]+ 272.16370 165.4
[M+HCOO]- 334.16464 190.5
[M+CH3COO]- 348.18029 201.0
[M+Na-2H]- 310.14111 176.5
[M]+ 289.16589 166.2
[M]- 289.16699 166.2
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.