CID 223915

2,2',4,4',6,6'-hexanitrooxanilide

Structural Information

Molecular Formula
C14H6N8O14
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])NC(=O)C(=O)NC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H6N8O14/c23-13(15-11-7(19(29)30)1-5(17(25)26)2-8(11)20(31)32)14(24)16-12-9(21(33)34)3-6(18(27)28)4-10(12)22(35)36/h1-4H,(H,15,23)(H,16,24)
InChIKey
NKDXVHGJEHYZHY-UHFFFAOYSA-N
Compound name
N,N'-bis(2,4,6-trinitrophenyl)oxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

510.00034 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.00762 215.5
[M+Na]+ 532.98956 216.1
[M-H]- 508.99306 215.5
[M+NH4]+ 528.03416 216.2
[M+K]+ 548.96350 217.2
[M+H-H2O]+ 492.99760 216.0
[M+HCOO]- 554.99854 217.6
[M+CH3COO]- 569.01419 214.5
[M+Na-2H]- 530.97501 219.8
[M]+ 509.99979 216.2
[M]- 510.00089 216.2
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