CID 21063794

2-phenyl-2-[3-(propan-2-yl)phenoxy]acetic acid

Structural Information

Molecular Formula
C17H18O3
SMILES
CC(C)C1=CC(=CC=C1)OC(C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C17H18O3/c1-12(2)14-9-6-10-15(11-14)20-16(17(18)19)13-7-4-3-5-8-13/h3-12,16H,1-2H3,(H,18,19)
InChIKey
UCKNOALUUJJXLS-UHFFFAOYSA-N
Compound name
2-phenyl-2-(3-propan-2-ylphenoxy)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

270.12558 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.132856 162.8
[M+Na]+ 293.114798 167.8
[M-H]- 269.118304 167.8
[M+NH4]+ 288.159403 177.8
[M+K]+ 309.088738 165.0
[M+H-H2O]+ 253.122840 155.2
[M+HCOO]- 315.123781 182.5
[M+CH3COO]- 329.139431 197.5
[M+Na-2H]- 291.100246 164.4
[M]+ 270.12503142 163.1
[M]- 270.12612858 163.1
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