CID 4962173

3-(4-tert-butylphenyl)propanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

205
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 147.5
[M+Na]+ 229.119898 154.3
[M-H]- 205.123404 149.8
[M+NH4]+ 224.164503 166.2
[M+K]+ 245.093838 151.9
[M+H-H2O]+ 189.127940 142.3
[M+HCOO]- 251.128881 167.4
[M+CH3COO]- 265.144531 185.6
[M+Na-2H]- 227.105346 151.9
[M]+ 206.13013142 148.4
[M]- 206.13122858 148.4
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