CID 16641253

2-[4-(2-methylbutan-2-yl)phenoxy]acetic acid

Structural Information

Molecular Formula
C13H18O3
SMILES
CCC(C)(C)C1=CC=C(C=C1)OCC(=O)O
InChI
InChI=1S/C13H18O3/c1-4-13(2,3)10-5-7-11(8-6-10)16-9-12(14)15/h5-8H,4,9H2,1-3H3,(H,14,15)
InChIKey
YVDCGOWSUYVCSD-UHFFFAOYSA-N
Compound name
2-[4-(2-methylbutan-2-yl)phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

222.1256 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.132876 150.6
[M+Na]+ 245.114818 157.2
[M-H]- 221.118324 152.8
[M+NH4]+ 240.159423 168.4
[M+K]+ 261.088758 155.3
[M+H-H2O]+ 205.122860 145.1
[M+HCOO]- 267.123801 170.6
[M+CH3COO]- 281.139451 188.3
[M+Na-2H]- 243.100266 155.1
[M]+ 222.12505142 153.0
[M]- 222.12614858 153.0
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