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

12
Patents

234.16199 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.16927 156.9
[M+Na]+ 257.15121 162.8
[M-H]- 233.15471 158.8
[M+NH4]+ 252.19581 174.4
[M+K]+ 273.12515 159.9
[M+H-H2O]+ 217.15925 151.3
[M+HCOO]- 279.16019 176.1
[M+CH3COO]- 293.17584 191.6
[M+Na-2H]- 255.13666 160.2
[M]+ 234.16144 158.5
[M]- 234.16254 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