CID 72204238

Phenguignardate

Structural Information

Molecular Formula
C18H14O5
SMILES
C1=CC=C(C=C1)C[C@@]2(O/C(=C\C3=CC=CC=C3)/C(=O)O2)C(=O)O
InChI
InChI=1S/C18H14O5/c19-16-15(11-13-7-3-1-4-8-13)22-18(23-16,17(20)21)12-14-9-5-2-6-10-14/h1-11H,12H2,(H,20,21)/b15-11-/t18-/m0/s1
InChIKey
OLOMGTHWMBYIQH-RXBGNRNISA-N
Compound name
(2S,4Z)-2-benzyl-4-benzylidene-5-oxo-1,3-dioxolane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

310.08414 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.09142 169.6
[M+Na]+ 333.07336 176.6
[M-H]- 309.07686 179.6
[M+NH4]+ 328.11796 184.0
[M+K]+ 349.04730 174.9
[M+H-H2O]+ 293.08140 162.8
[M+HCOO]- 355.08234 189.2
[M+CH3COO]- 369.09799 198.7
[M+Na-2H]- 331.05881 173.2
[M]+ 310.08359 170.4
[M]- 310.08469 170.4
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

No patent data available for this compound.