CID 221488

1655-42-1

Structural Information

Molecular Formula
C12H16N4O4
SMILES
CC(C)CC(=NNC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])C
InChI
InChI=1S/C12H16N4O4/c1-8(2)6-9(3)13-14-11-5-4-10(15(17)18)7-12(11)16(19)20/h4-5,7-8,14H,6H2,1-3H3
InChIKey
UNLVZDNGQXFBAY-UHFFFAOYSA-N
Compound name
N-(4-methylpentan-2-ylideneamino)-2,4-dinitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.11716 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.12444 162.4
[M+Na]+ 303.10638 165.9
[M-H]- 279.10988 166.8
[M+NH4]+ 298.15098 176.0
[M+K]+ 319.08032 156.9
[M+H-H2O]+ 263.11442 163.7
[M+HCOO]- 325.11536 188.7
[M+CH3COO]- 339.13101 197.9
[M+Na-2H]- 301.09183 168.3
[M]+ 280.11661 159.5
[M]- 280.11771 159.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.