CID 4065949

63987-49-5

Structural Information

Molecular Formula
C13H10N2O8
SMILES
CC1(OC(=O)C(=CC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])C(=O)O1)C
InChI
InChI=1S/C13H10N2O8/c1-13(2)22-11(16)9(12(17)23-13)5-7-3-4-8(14(18)19)6-10(7)15(20)21/h3-6H,1-2H3
InChIKey
ZRNLDAYMIUHIBZ-UHFFFAOYSA-N
Compound name
5-[(2,4-dinitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.0437 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.05098 169.6
[M+Na]+ 345.03292 175.7
[M-H]- 321.03642 177.8
[M+NH4]+ 340.07752 180.7
[M+K]+ 361.00686 167.8
[M+H-H2O]+ 305.04096 171.6
[M+HCOO]- 367.04190 190.4
[M+CH3COO]- 381.05755 195.0
[M+Na-2H]- 343.01837 178.5
[M]+ 322.04315 168.3
[M]- 322.04425 168.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.