CID 12933080

2,2-dimethyl-5-phenylpentanoic acid

Structural Information

Molecular Formula
C13H18O2
SMILES
CC(C)(CCCC1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C13H18O2/c1-13(2,12(14)15)10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3,(H,14,15)
InChIKey
QDBSHQCJVMNTTG-UHFFFAOYSA-N
Compound name
2,2-dimethyl-5-phenylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

206.13068 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.137956 148.2
[M+Na]+ 229.119898 154.0
[M-H]- 205.123404 150.1
[M+NH4]+ 224.164503 166.5
[M+K]+ 245.093838 151.5
[M+H-H2O]+ 189.127940 142.7
[M+HCOO]- 251.128881 168.1
[M+CH3COO]- 265.144531 185.1
[M+Na-2H]- 227.105346 153.3
[M]+ 206.13013142 148.8
[M]- 206.13122858 148.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe