CID 54675938

Brn 1401459

Structural Information

Molecular Formula
C19H13ClO5
SMILES
COC(=O)/C(=C/1\C(=C(C(=O)O1)C2=CC=C(C=C2)Cl)O)/C3=CC=CC=C3
InChI
InChI=1S/C19H13ClO5/c1-24-18(22)15(11-5-3-2-4-6-11)17-16(21)14(19(23)25-17)12-7-9-13(20)10-8-12/h2-10,21H,1H3/b17-15+
InChIKey
OJTRRBVXKPVKNQ-BMRADRMJSA-N
Compound name
methyl (2E)-2-[4-(4-chlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.04517 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.05245 179.7
[M+Na]+ 379.03439 188.4
[M-H]- 355.03789 189.7
[M+NH4]+ 374.07899 193.0
[M+K]+ 395.00833 184.1
[M+H-H2O]+ 339.04243 173.1
[M+HCOO]- 401.04337 195.8
[M+CH3COO]- 415.05902 207.8
[M+Na-2H]- 377.01984 178.8
[M]+ 356.04462 183.8
[M]- 356.04572 183.8
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.