CID 88389

3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionic acid

Structural Information

Molecular Formula
C17H26O3
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)O
InChI
InChI=1S/C17H26O3/c1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6/h9-10,20H,7-8H2,1-6H3,(H,18,19)
InChIKey
WPMYUUITDBHVQZ-UHFFFAOYSA-N
Compound name
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

47
References

41680
Patents

278.1882 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.19548 166.6
[M+Na]+ 301.17742 173.5
[M-H]- 277.18092 167.9
[M+NH4]+ 296.22202 182.4
[M+K]+ 317.15136 170.7
[M+H-H2O]+ 261.18546 162.0
[M+HCOO]- 323.18640 182.3
[M+CH3COO]- 337.20205 199.5
[M+Na-2H]- 299.16287 168.4
[M]+ 278.18765 168.8
[M]- 278.18875 168.8
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