CID 346899

1527-97-5

Structural Information

Molecular Formula
C12H16N4O4
SMILES
CCCCCC=NNC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C12H16N4O4/c1-2-3-4-5-8-13-14-11-7-6-10(15(17)18)9-12(11)16(19)20/h6-9,14H,2-5H2,1H3
InChIKey
SJUYYAXVFFVQNX-UHFFFAOYSA-N
Compound name
N-(hexylideneamino)-2,4-dinitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

280.11716 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.12444 163.2
[M+Na]+ 303.10638 167.0
[M-H]- 279.10988 167.5
[M+NH4]+ 298.15098 176.9
[M+K]+ 319.08032 157.0
[M+H-H2O]+ 263.11442 164.1
[M+HCOO]- 325.11536 191.3
[M+CH3COO]- 339.13101 196.8
[M+Na-2H]- 301.09183 171.2
[M]+ 280.11661 161.5
[M]- 280.11771 161.5
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

patents stripe