CID 9555805

Nsc630681

Structural Information

Molecular Formula
C17H13N5O4
SMILES
CN(C1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])/N=C/C2=CC=NC3=CC=CC=C23
InChI
InChI=1S/C17H13N5O4/c1-20(16-7-6-13(21(23)24)10-17(16)22(25)26)19-11-12-8-9-18-15-5-3-2-4-14(12)15/h2-11H,1H3/b19-11+
InChIKey
YYNFVWDJRITFOT-YBFXNURJSA-N
Compound name
N-methyl-2,4-dinitro-N-[(E)-quinolin-4-ylmethylideneamino]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.09674 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.10402 176.7
[M+Na]+ 374.08596 180.3
[M-H]- 350.08946 185.0
[M+NH4]+ 369.13056 186.8
[M+K]+ 390.05990 169.5
[M+H-H2O]+ 334.09400 174.6
[M+HCOO]- 396.09494 203.0
[M+CH3COO]- 410.11059 212.2
[M+Na-2H]- 372.07141 187.6
[M]+ 351.09619 174.7
[M]- 351.09729 174.7
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.