CID 794760

2-(2,4-di-tert-butylphenoxy)acetic acid

Structural Information

Molecular Formula
C16H24O3
SMILES
CC(C)(C)C1=CC(=C(C=C1)OCC(=O)O)C(C)(C)C
InChI
InChI=1S/C16H24O3/c1-15(2,3)11-7-8-13(19-10-14(17)18)12(9-11)16(4,5)6/h7-9H,10H2,1-6H3,(H,17,18)
InChIKey
ZKEWJHKMOWKCFM-UHFFFAOYSA-N
Compound name
2-(2,4-ditert-butylphenoxy)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

264.17255 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.179826 162.4
[M+Na]+ 287.161768 169.2
[M-H]- 263.165274 164.9
[M+NH4]+ 282.206373 179.2
[M+K]+ 303.135708 167.4
[M+H-H2O]+ 247.169810 157.4
[M+HCOO]- 309.170751 179.9
[M+CH3COO]- 323.186401 197.7
[M+Na-2H]- 285.147216 165.8
[M]+ 264.17200142 165.7
[M]- 264.17309858 165.7
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