CID 11424295

2-[3-(2-methylpropyl)phenyl]propanoic acid

Structural Information

Molecular Formula
C13H18O2
SMILES
CC(C)CC1=CC(=CC=C1)C(C)C(=O)O
InChI
InChI=1S/C13H18O2/c1-9(2)7-11-5-4-6-12(8-11)10(3)13(14)15/h4-6,8-10H,7H2,1-3H3,(H,14,15)
InChIKey
SFVKLYXPBKITCE-UHFFFAOYSA-N
Compound name
2-[3-(2-methylpropyl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

60
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 147.8
[M+Na]+ 229.119898 153.6
[M-H]- 205.123404 149.9
[M+NH4]+ 224.164503 166.1
[M+K]+ 245.093838 151.7
[M+H-H2O]+ 189.127940 142.2
[M+HCOO]- 251.128881 167.3
[M+CH3COO]- 265.144531 187.7
[M+Na-2H]- 227.105346 149.0
[M]+ 206.13013142 148.0
[M]- 206.13122858 148.0
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