CID 9555806

Nsc630682

Structural Information

Molecular Formula
C17H12N6O6
SMILES
CN(C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])/N=C/C2=CC=NC3=CC=CC=C23
InChI
InChI=1S/C17H12N6O6/c1-20(19-10-11-6-7-18-14-5-3-2-4-13(11)14)17-15(22(26)27)8-12(21(24)25)9-16(17)23(28)29/h2-10H,1H3/b19-10+
InChIKey
MKANMEGRRDWBDN-VXLYETTFSA-N
Compound name
N-methyl-2,4,6-trinitro-N-[(E)-quinolin-4-ylmethylideneamino]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.08182 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.08910 186.8
[M+Na]+ 419.07104 188.0
[M-H]- 395.07454 194.2
[M+NH4]+ 414.11564 193.2
[M+K]+ 435.04498 174.3
[M+H-H2O]+ 379.07908 187.9
[M+HCOO]- 441.08002 211.4
[M+CH3COO]- 455.09567 215.3
[M+Na-2H]- 417.05649 198.3
[M]+ 396.08127 182.7
[M]- 396.08237 182.7
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.