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]+ 281.124436 162.4
[M+Na]+ 303.106378 165.9
[M-H]- 279.109884 166.8
[M+NH4]+ 298.150983 176.0
[M+K]+ 319.080318 156.9
[M+H-H2O]+ 263.114420 163.7
[M+HCOO]- 325.115361 188.7
[M+CH3COO]- 339.131011 197.9
[M+Na-2H]- 301.091826 168.3
[M]+ 280.11661142 159.5
[M]- 280.11770858 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.