CID 43707

Dinofenate

Structural Information

Molecular Formula
C17H14N4O11
SMILES
CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)OC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C17H14N4O11/c1-3-9(2)12-6-11(19(25)26)8-14(21(29)30)16(12)32-17(22)31-15-5-4-10(18(23)24)7-13(15)20(27)28/h4-9H,3H2,1-2H3
InChIKey
HEJVROKEIMJTIN-UHFFFAOYSA-N
Compound name
(2-butan-2-yl-4,6-dinitrophenyl) (2,4-dinitrophenyl) carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

4547
Patents

450.06592 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.07320 200.7
[M+Na]+ 473.05514 207.0
[M-H]- 449.05864 208.4
[M+NH4]+ 468.09974 212.6
[M+K]+ 489.02908 204.8
[M+H-H2O]+ 433.06318 178.4
[M+HCOO]- 495.06412 214.7
[M+CH3COO]- 509.07977 210.2
[M+Na-2H]- 471.04059 197.6
[M]+ 450.06537 188.4
[M]- 450.06647 188.4
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