CID 70553

Dtxsid30871821

Structural Information

Molecular Formula
C8H8N4O4
SMILES
CC=NNC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C8H8N4O4/c1-2-9-10-7-4-3-6(11(13)14)5-8(7)12(15)16/h2-5,10H,1H3
InChIKey
ONBOQRNOMHHDFB-UHFFFAOYSA-N
Compound name
N-(ethylideneamino)-2,4-dinitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

90
Patents

224.05455 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.061826 144.0
[M+Na]+ 247.043768 149.6
[M-H]- 223.047274 149.0
[M+NH4]+ 242.088373 159.9
[M+K]+ 263.017708 140.5
[M+H-H2O]+ 207.051810 145.8
[M+HCOO]- 269.052751 173.5
[M+CH3COO]- 283.068401 184.8
[M+Na-2H]- 245.029216 154.1
[M]+ 224.05400142 141.0
[M]- 224.05509858 141.0
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