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

literature stripe

Patent stripe

patents stripe