CID 5478893

(3e)-2,6-dioxo-6-phenylhex-3-enoate

Structural Information

Molecular Formula
C12H10O4
SMILES
C1=CC=C(C=C1)C(=O)C/C=C/C(=O)C(=O)O
InChI
InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-6,8H,7H2,(H,15,16)/b8-4+
InChIKey
QPGAZPBFRAAJBD-XBXARRHUSA-N
Compound name
(E)-2,6-dioxo-6-phenylhex-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

218.0579 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.06518 147.6
[M+Na]+ 241.04712 157.6
[M+NH4]+ 236.09172 153.2
[M+K]+ 257.02106 153.4
[M-H]- 217.05062 146.6
[M+Na-2H]- 239.03257 151.6
[M]+ 218.05735 148.3
[M]- 218.05845 148.3
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

patents stripe