CID 59083

3,6-dimethyl-3-phenylheptanoic acid

Structural Information

Molecular Formula
C15H22O2
SMILES
CC(C)CCC(C)(CC(=O)O)C1=CC=CC=C1
InChI
InChI=1S/C15H22O2/c1-12(2)9-10-15(3,11-14(16)17)13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H,16,17)
InChIKey
YIHLJIOCTULOLG-UHFFFAOYSA-N
Compound name
3,6-dimethyl-3-phenylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.16199 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.169266 157.2
[M+Na]+ 257.151208 161.9
[M-H]- 233.154714 158.8
[M+NH4]+ 252.195813 174.3
[M+K]+ 273.125148 159.4
[M+H-H2O]+ 217.159250 151.4
[M+HCOO]- 279.160191 175.4
[M+CH3COO]- 293.175841 192.0
[M+Na-2H]- 255.136656 160.0
[M]+ 234.16144142 157.9
[M]- 234.16253858 157.9
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.