CID 576126

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

Structural Information

Molecular Formula
C13H13NO4
SMILES
CC1(OC(=O)C(=CNC2=CC=CC=C2)C(=O)O1)C
InChI
InChI=1S/C13H13NO4/c1-13(2)17-11(15)10(12(16)18-13)8-14-9-6-4-3-5-7-9/h3-8,14H,1-2H3
InChIKey
GTAWFIKDUIDKEP-UHFFFAOYSA-N
Compound name
5-(anilinomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

62
Patents

247.08446 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.09174 153.0
[M+Na]+ 270.07368 160.9
[M-H]- 246.07718 161.4
[M+NH4]+ 265.11828 169.4
[M+K]+ 286.04762 160.5
[M+H-H2O]+ 230.08172 146.4
[M+HCOO]- 292.08266 174.0
[M+CH3COO]- 306.09831 193.7
[M+Na-2H]- 268.05913 160.0
[M]+ 247.08391 153.2
[M]- 247.08501 153.2
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