CID 20029155

5-(4-tert-butylphenyl)pentanoic acid

Structural Information

Molecular Formula
C15H22O2
SMILES
CC(C)(C)C1=CC=C(C=C1)CCCCC(=O)O
InChI
InChI=1S/C15H22O2/c1-15(2,3)13-10-8-12(9-11-13)6-4-5-7-14(16)17/h8-11H,4-7H2,1-3H3,(H,16,17)
InChIKey
ADOMZIHVRVNNAC-UHFFFAOYSA-N
Compound name
5-(4-tert-butylphenyl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
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 156.9
[M+Na]+ 257.151208 162.8
[M-H]- 233.154714 158.8
[M+NH4]+ 252.195813 174.4
[M+K]+ 273.125148 159.9
[M+H-H2O]+ 217.159250 151.3
[M+HCOO]- 279.160191 176.1
[M+CH3COO]- 293.175841 191.6
[M+Na-2H]- 255.136656 160.2
[M]+ 234.16144142 158.5
[M]- 234.16253858 158.5
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