CID 64871

Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, ethyl ester

Structural Information

Molecular Formula
C19H30O3
SMILES
CCOC(=O)CCC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
InChI
InChI=1S/C19H30O3/c1-8-22-16(20)10-9-13-11-14(18(2,3)4)17(21)15(12-13)19(5,6)7/h11-12,21H,8-10H2,1-7H3
InChIKey
ZCWSUZJGZZFSHM-UHFFFAOYSA-N
Compound name
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2838
Patents

306.21948 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.226756 175.4
[M+Na]+ 329.208698 181.9
[M-H]- 305.212204 177.8
[M+NH4]+ 324.253303 190.9
[M+K]+ 345.182638 179.5
[M+H-H2O]+ 289.216740 170.1
[M+HCOO]- 351.217681 191.9
[M+CH3COO]- 365.233331 207.3
[M+Na-2H]- 327.194146 176.7
[M]+ 306.21893142 180.1
[M]- 306.22002858 180.1
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