CID 56572

3-benzyl-7-methyloctanoic acid

Structural Information

Molecular Formula
C16H24O2
SMILES
CC(C)CCCC(CC1=CC=CC=C1)CC(=O)O
InChI
InChI=1S/C16H24O2/c1-13(2)7-6-10-15(12-16(17)18)11-14-8-4-3-5-9-14/h3-5,8-9,13,15H,6-7,10-12H2,1-2H3,(H,17,18)
InChIKey
FJFYUNDWOMHNIM-UHFFFAOYSA-N
Compound name
3-benzyl-7-methyloctanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.17763 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.18491 163.1
[M+Na]+ 271.16685 166.5
[M-H]- 247.17035 164.1
[M+NH4]+ 266.21145 179.3
[M+K]+ 287.14079 163.8
[M+H-H2O]+ 231.17489 156.4
[M+HCOO]- 293.17583 181.4
[M+CH3COO]- 307.19148 195.5
[M+Na-2H]- 269.15230 163.2
[M]+ 248.17708 163.9
[M]- 248.17818 163.9
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.