CID 4349576

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

Structural Information

Molecular Formula
C17H14O4
SMILES
CC1(OC(=O)C(=CC2=CC=CC3=CC=CC=C32)C(=O)O1)C
InChI
InChI=1S/C17H14O4/c1-17(2)20-15(18)14(16(19)21-17)10-12-8-5-7-11-6-3-4-9-13(11)12/h3-10H,1-2H3
InChIKey
MTBTVQIKHNOSNR-UHFFFAOYSA-N
Compound name
2,2-dimethyl-5-(naphthalen-1-ylmethylidene)-1,3-dioxane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

282.0892 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.09648 161.6
[M+Na]+ 305.07842 171.0
[M-H]- 281.08192 171.0
[M+NH4]+ 300.12302 178.0
[M+K]+ 321.05236 169.4
[M+H-H2O]+ 265.08646 154.3
[M+HCOO]- 327.08740 180.0
[M+CH3COO]- 341.10305 199.8
[M+Na-2H]- 303.06387 168.2
[M]+ 282.08865 163.0
[M]- 282.08975 163.0
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