CID 344830

7-oxo-7-phenylheptanoic acid

Structural Information

Molecular Formula
C13H16O3
SMILES
C1=CC=C(C=C1)C(=O)CCCCCC(=O)O
InChI
InChI=1S/C13H16O3/c14-12(11-7-3-1-4-8-11)9-5-2-6-10-13(15)16/h1,3-4,7-8H,2,5-6,9-10H2,(H,15,16)
InChIKey
DOQWHEUDAHLEPT-UHFFFAOYSA-N
Compound name
7-oxo-7-phenylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

110
Patents

220.10994 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.117216 150.6
[M+Na]+ 243.099158 155.8
[M-H]- 219.102664 152.2
[M+NH4]+ 238.143763 167.9
[M+K]+ 259.073098 153.4
[M+H-H2O]+ 203.107200 144.3
[M+HCOO]- 265.108141 171.4
[M+CH3COO]- 279.123791 186.8
[M+Na-2H]- 241.084606 153.7
[M]+ 220.10939142 151.8
[M]- 220.11048858 151.8
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