CID 223595

5-benzoylpentanoic acid

Structural Information

Molecular Formula
C12H14O3
SMILES
C1=CC=C(C=C1)C(=O)CCCCC(=O)O
InChI
InChI=1S/C12H14O3/c13-11(8-4-5-9-12(14)15)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,14,15)
InChIKey
AIEMSTCGCMIJTI-UHFFFAOYSA-N
Compound name
6-oxo-6-phenylhexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1897
Patents

206.0943 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.10158 146.0
[M+Na]+ 229.08352 151.6
[M-H]- 205.08702 147.7
[M+NH4]+ 224.12812 163.8
[M+K]+ 245.05746 149.4
[M+H-H2O]+ 189.09156 139.8
[M+HCOO]- 251.09250 167.1
[M+CH3COO]- 265.10815 183.7
[M+Na-2H]- 227.06897 149.6
[M]+ 206.09375 146.7
[M]- 206.09485 146.7
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

No patent data available for this compound.