CID 3046236

5-butoxy-(1,1'-biphenyl)-3-acetic acid

Structural Information

Molecular Formula
C18H20O3
SMILES
CCCCOC1=CC(=CC(=C1)C2=CC=CC=C2)CC(=O)O
InChI
InChI=1S/C18H20O3/c1-2-3-9-21-17-11-14(12-18(19)20)10-16(13-17)15-7-5-4-6-8-15/h4-8,10-11,13H,2-3,9,12H2,1H3,(H,19,20)
InChIKey
HEVHNLNOWXISNH-UHFFFAOYSA-N
Compound name
2-(3-butoxy-5-phenylphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

284.14124 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.14852 167.1
[M+Na]+ 307.13046 173.2
[M-H]- 283.13396 172.1
[M+NH4]+ 302.17506 182.0
[M+K]+ 323.10440 169.1
[M+H-H2O]+ 267.13850 159.2
[M+HCOO]- 329.13944 188.4
[M+CH3COO]- 343.15509 199.9
[M+Na-2H]- 305.11591 169.9
[M]+ 284.14069 169.4
[M]- 284.14179 169.4
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