CID 54242372

3-(2-tert-butylphenyl)propanoic acid

Structural Information

Molecular Formula
C13H18O2
SMILES
CC(C)(C)C1=CC=CC=C1CCC(=O)O
InChI
InChI=1S/C13H18O2/c1-13(2,3)11-7-5-4-6-10(11)8-9-12(14)15/h4-7H,8-9H2,1-3H3,(H,14,15)
InChIKey
QQXJIRRQQQWSGT-UHFFFAOYSA-N
Compound name
3-(2-tert-butylphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

206.13068 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.13796 148.2
[M+Na]+ 229.11990 159.7
[M+NH4]+ 224.16450 155.7
[M+K]+ 245.09384 154.2
[M-H]- 205.12340 148.9
[M+Na-2H]- 227.10535 153.7
[M]+ 206.13013 150.0
[M]- 206.13123 150.0
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