CID 5468968

Nsc680474

Structural Information

Molecular Formula
C17H13N5O4
SMILES
C/C(=N/NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])/C2=NC3=CC=CC=C3C=C2
InChI
InChI=1S/C17H13N5O4/c1-11(14-8-6-12-4-2-3-5-15(12)18-14)19-20-16-9-7-13(21(23)24)10-17(16)22(25)26/h2-10,20H,1H3/b19-11-
InChIKey
KRQKEYRONIRJKE-ODLFYWEKSA-N
Compound name
2,4-dinitro-N-[(Z)-1-quinolin-2-ylethylideneamino]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.09674 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.10402 175.2
[M+Na]+ 374.08596 178.3
[M-H]- 350.08946 182.1
[M+NH4]+ 369.13056 184.6
[M+K]+ 390.05990 166.8
[M+H-H2O]+ 334.09400 173.5
[M+HCOO]- 396.09494 200.1
[M+CH3COO]- 410.11059 209.6
[M+Na-2H]- 372.07141 185.9
[M]+ 351.09619 171.5
[M]- 351.09729 171.5
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.