CID 440107

2,6-dioxo-6-phenylhexanoate

Structural Information

Molecular Formula
C12H12O4
SMILES
C1=CC=C(C=C1)C(=O)CCCC(=O)C(=O)O
InChI
InChI=1S/C12H12O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-3,5-6H,4,7-8H2,(H,15,16)
InChIKey
WHAWELFEJQCZFJ-UHFFFAOYSA-N
Compound name
2,6-dioxo-6-phenylhexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

220.07356 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.08084 148.3
[M+Na]+ 243.06278 158.2
[M+NH4]+ 238.10738 154.1
[M+K]+ 259.03672 154.1
[M-H]- 219.06628 147.6
[M+Na-2H]- 241.04823 152.4
[M]+ 220.07301 149.1
[M]- 220.07411 149.1
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

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