CID 5478893

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

10
Patents

218.0579 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.065176 146.1
[M+Na]+ 241.047118 152.1
[M-H]- 217.050624 148.0
[M+NH4]+ 236.091723 163.2
[M+K]+ 257.021058 149.7
[M+H-H2O]+ 201.055160 140.1
[M+HCOO]- 263.056101 166.9
[M+CH3COO]- 277.071751 184.4
[M+Na-2H]- 239.032566 148.6
[M]+ 218.05735142 146.2
[M]- 218.05844858 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