CID 57185920

3-benzylpentanoic acid

Structural Information

Molecular Formula
C12H16O2
SMILES
CCC(CC1=CC=CC=C1)CC(=O)O
InChI
InChI=1S/C12H16O2/c1-2-10(9-12(13)14)8-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,13,14)
InChIKey
IUPRIAQWPHFJRZ-UHFFFAOYSA-N
Compound name
3-benzylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

192.11504 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.12232 144.2
[M+Na]+ 215.10426 155.5
[M+NH4]+ 210.14886 152.0
[M+K]+ 231.07820 149.6
[M-H]- 191.10776 145.4
[M+Na-2H]- 213.08971 149.9
[M]+ 192.11449 146.0
[M]- 192.11559 146.0
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