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

0
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]+ 311.091416 169.6
[M+Na]+ 333.073358 176.6
[M-H]- 309.076864 179.6
[M+NH4]+ 328.117963 184.0
[M+K]+ 349.047298 174.9
[M+H-H2O]+ 293.081400 162.8
[M+HCOO]- 355.082341 189.2
[M+CH3COO]- 369.097991 198.7
[M+Na-2H]- 331.058806 173.2
[M]+ 310.08359142 170.4
[M]- 310.08468858 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.