CID 5478893

2,6-dioxo-6-phenylhexa-3-enoic acid

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
3
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 146.1
[M+Na]+ 241.04712 152.1
[M-H]- 217.05062 148.0
[M+NH4]+ 236.09172 163.2
[M+K]+ 257.02106 149.7
[M+H-H2O]+ 201.05516 140.1
[M+HCOO]- 263.05610 166.9
[M+CH3COO]- 277.07175 184.4
[M+Na-2H]- 239.03257 148.6
[M]+ 218.05735 146.2
[M]- 218.05845 146.2
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