CID 9568683

2,4-dinitro-n-(prop-2-enylideneamino)aniline

Structural Information

Molecular Formula
C9H8N4O4
SMILES
C=C/C=N/NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C9H8N4O4/c1-2-5-10-11-8-4-3-7(12(14)15)6-9(8)13(16)17/h2-6,11H,1H2/b10-5+
InChIKey
JJPZHGIYUVFTGG-BJMVGYQFSA-N
Compound name
2,4-dinitro-N-[(E)-prop-2-enylideneamino]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

236.05455 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.06183 147.9
[M+Na]+ 259.04377 153.4
[M-H]- 235.04727 152.8
[M+NH4]+ 254.08837 163.3
[M+K]+ 275.01771 143.5
[M+H-H2O]+ 219.05181 149.6
[M+HCOO]- 281.05275 177.3
[M+CH3COO]- 295.06840 186.7
[M+Na-2H]- 257.02922 157.5
[M]+ 236.05400 144.6
[M]- 236.05510 144.6
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

patents stripe