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

104
Patents

220.10994 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.11722 150.6
[M+Na]+ 243.09916 155.8
[M-H]- 219.10266 152.2
[M+NH4]+ 238.14376 167.9
[M+K]+ 259.07310 153.4
[M+H-H2O]+ 203.10720 144.3
[M+HCOO]- 265.10814 171.4
[M+CH3COO]- 279.12379 186.8
[M+Na-2H]- 241.08461 153.7
[M]+ 220.10939 151.8
[M]- 220.11049 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