CID 1568414

4-(4-tert-butylphenoxy)butanoic acid

Structural Information

Molecular Formula
C14H20O3
SMILES
CC(C)(C)C1=CC=C(C=C1)OCCCC(=O)O
InChI
InChI=1S/C14H20O3/c1-14(2,3)11-6-8-12(9-7-11)17-10-4-5-13(15)16/h6-9H,4-5,10H2,1-3H3,(H,15,16)
InChIKey
SBRAJDSNLRABGN-UHFFFAOYSA-N
Compound name
4-(4-tert-butylphenoxy)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

236.14125 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.14853 155.5
[M+Na]+ 259.13047 161.7
[M-H]- 235.13397 157.6
[M+NH4]+ 254.17507 172.9
[M+K]+ 275.10441 159.7
[M+H-H2O]+ 219.13851 149.8
[M+HCOO]- 281.13945 175.2
[M+CH3COO]- 295.15510 190.6
[M+Na-2H]- 257.11592 159.4
[M]+ 236.14070 158.2
[M]- 236.14180 158.2
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