CID 3080704

Bis(2,4-dinitrophenyl) oxalate

Structural Information

Molecular Formula
C14H6N4O12
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])OC(=O)C(=O)OC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H6N4O12/c19-13(29-11-3-1-7(15(21)22)5-9(11)17(25)26)14(20)30-12-4-2-8(16(23)24)6-10(12)18(27)28/h1-6H
InChIKey
CBZOGAWUNMFXFQ-UHFFFAOYSA-N
Compound name
bis(2,4-dinitrophenyl) oxalate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

420
Patents

421.99823 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.00551 187.9
[M+Na]+ 444.98745 195.0
[M-H]- 420.99095 197.1
[M+NH4]+ 440.03205 200.7
[M+K]+ 460.96139 191.1
[M+H-H2O]+ 404.99549 166.5
[M+HCOO]- 466.99643 203.3
[M+CH3COO]- 481.01208 202.0
[M+Na-2H]- 442.97290 186.6
[M]+ 421.99768 176.1
[M]- 421.99878 176.1
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