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 147.4
[M+Na]+ 243.06278 153.0
[M-H]- 219.06628 149.2
[M+NH4]+ 238.10738 164.4
[M+K]+ 259.03672 151.2
[M+H-H2O]+ 203.07082 141.2
[M+HCOO]- 265.07176 168.0
[M+CH3COO]- 279.08741 185.9
[M+Na-2H]- 241.04823 149.9
[M]+ 220.07301 148.3
[M]- 220.07411 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

literature stripe

Patent stripe

patents stripe