CID 233592

1817-76-1

Structural Information

Molecular Formula
C13H8N4O8
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C13H8N4O8/c18-14(19)10-3-1-8(12(6-10)16(22)23)5-9-2-4-11(15(20)21)7-13(9)17(24)25/h1-4,6-7H,5H2
InChIKey
MTDLIOADHKERAQ-UHFFFAOYSA-N
Compound name
1-[(2,4-dinitrophenyl)methyl]-2,4-dinitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

348.0342 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.04148 193.8
[M+Na]+ 371.02342 201.4
[M-H]- 347.02692 197.9
[M+NH4]+ 366.06802 201.6
[M+K]+ 386.99736 196.6
[M+H-H2O]+ 331.03146 170.7
[M+HCOO]- 393.03240 213.9
[M+CH3COO]- 407.04805 195.7
[M+Na-2H]- 369.00887 191.1
[M]+ 348.03365 182.6
[M]- 348.03475 182.6
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