CID 6476400

Schembl6985704

Structural Information

Molecular Formula
C12H10O5
SMILES
C1=CC=C(C=C1)C(=O)CC(=O)/C=C(/C(=O)O)\O
InChI
InChI=1S/C12H10O5/c13-9(7-11(15)12(16)17)6-10(14)8-4-2-1-3-5-8/h1-5,7,15H,6H2,(H,16,17)/b11-7-
InChIKey
ANULUJCEOOBAPW-XFFZJAGNSA-N
Compound name
(Z)-2-hydroxy-4,6-dioxo-6-phenylhex-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

234.05283 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.060106 149.3
[M+Na]+ 257.042048 154.5
[M-H]- 233.045554 149.9
[M+NH4]+ 252.086653 164.9
[M+K]+ 273.015988 152.4
[M+H-H2O]+ 217.050090 143.4
[M+HCOO]- 279.051031 167.8
[M+CH3COO]- 293.066681 185.1
[M+Na-2H]- 255.027496 150.1
[M]+ 234.05228142 148.4
[M]- 234.05337858 148.4
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

patents stripe