CID 11043825

4-(4-phenylbutoxy)benzoic acid

Structural Information

Molecular Formula
C17H18O3
SMILES
C1=CC=C(C=C1)CCCCOC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C17H18O3/c18-17(19)15-9-11-16(12-10-15)20-13-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,9-12H,4-5,8,13H2,(H,18,19)
InChIKey
XWCWFMQMZZPALR-UHFFFAOYSA-N
Compound name
4-(4-phenylbutoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

120
Patents

270.12558 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.13286 162.9
[M+Na]+ 293.11480 168.5
[M-H]- 269.11830 167.7
[M+NH4]+ 288.15940 178.0
[M+K]+ 309.08874 164.6
[M+H-H2O]+ 253.12284 155.0
[M+HCOO]- 315.12378 184.6
[M+CH3COO]- 329.13943 195.7
[M+Na-2H]- 291.10025 166.9
[M]+ 270.12503 164.4
[M]- 270.12613 164.4
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