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

6
Patents

280.11716 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.124436 163.2
[M+Na]+ 303.106378 167.0
[M-H]- 279.109884 167.5
[M+NH4]+ 298.150983 176.9
[M+K]+ 319.080318 157.0
[M+H-H2O]+ 263.114420 164.1
[M+HCOO]- 325.115361 191.3
[M+CH3COO]- 339.131011 196.8
[M+Na-2H]- 301.091826 171.2
[M]+ 280.11661142 161.5
[M]- 280.11770858 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