CID 824274

2,2-dimethyl-5-(4-nitro-benzylidene)-(1,3)dioxane-4,6-dione

Structural Information

Molecular Formula
C13H11NO6
SMILES
CC1(OC(=O)C(=CC2=CC=C(C=C2)[N+](=O)[O-])C(=O)O1)C
InChI
InChI=1S/C13H11NO6/c1-13(2)19-11(15)10(12(16)20-13)7-8-3-5-9(6-4-8)14(17)18/h3-7H,1-2H3
InChIKey
FCDZHNDUCXHXLS-UHFFFAOYSA-N
Compound name
2,2-dimethyl-5-[(4-nitrophenyl)methylidene]-1,3-dioxane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

277.05862 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.06590 157.6
[M+Na]+ 300.04784 165.4
[M-H]- 276.05134 166.2
[M+NH4]+ 295.09244 172.1
[M+K]+ 316.02178 161.4
[M+H-H2O]+ 260.05588 155.8
[M+HCOO]- 322.05682 178.5
[M+CH3COO]- 336.07247 191.3
[M+Na-2H]- 298.03329 165.4
[M]+ 277.05807 157.8
[M]- 277.05917 157.8
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