CID 689095

3,5-di-tert-butyl-4-hydroxycinnamic acid

Structural Information

Molecular Formula
C17H24O3
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)/C=C/C(=O)O
InChI
InChI=1S/C17H24O3/c1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6/h7-10,20H,1-6H3,(H,18,19)/b8-7+
InChIKey
CTYWXRDQWMRIIM-BQYQJAHWSA-N
Compound name
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

326
Patents

276.17255 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.17983 165.2
[M+Na]+ 299.16177 172.4
[M-H]- 275.16527 166.6
[M+NH4]+ 294.20637 181.1
[M+K]+ 315.13571 169.0
[M+H-H2O]+ 259.16981 160.7
[M+HCOO]- 321.17075 181.1
[M+CH3COO]- 335.18640 197.9
[M+Na-2H]- 297.14722 167.1
[M]+ 276.17200 166.6
[M]- 276.17310 166.6
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