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]+ 271.13286 162.8
[M+Na]+ 293.11480 167.8
[M-H]- 269.11830 167.8
[M+NH4]+ 288.15940 177.8
[M+K]+ 309.08874 165.0
[M+H-H2O]+ 253.12284 155.2
[M+HCOO]- 315.12378 182.5
[M+CH3COO]- 329.13943 197.5
[M+Na-2H]- 291.10025 164.4
[M]+ 270.12503 163.1
[M]- 270.12613 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