CID 6476396

Schembl6987565

Structural Information

Molecular Formula
C18H14O5
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)CC(=O)/C=C(/C(=O)O)\O
InChI
InChI=1S/C18H14O5/c19-15(11-17(21)18(22)23)10-16(20)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,11,21H,10H2,(H,22,23)/b17-11-
InChIKey
GVYKEXNGXPDERP-BOPFTXTBSA-N
Compound name
(Z)-2-hydroxy-4,6-dioxo-6-(4-phenylphenyl)hex-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

310.08414 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.09142 169.7
[M+Na]+ 333.07336 174.2
[M-H]- 309.07686 173.3
[M+NH4]+ 328.11796 181.8
[M+K]+ 349.04730 170.5
[M+H-H2O]+ 293.08140 162.1
[M+HCOO]- 355.08234 187.5
[M+CH3COO]- 369.09799 200.4
[M+Na-2H]- 331.05881 169.4
[M]+ 310.08359 168.6
[M]- 310.08469 168.6
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.