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

2826
Patents

306.21948 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.22676 175.4
[M+Na]+ 329.20870 181.9
[M-H]- 305.21220 177.8
[M+NH4]+ 324.25330 190.9
[M+K]+ 345.18264 179.5
[M+H-H2O]+ 289.21674 170.1
[M+HCOO]- 351.21768 191.9
[M+CH3COO]- 365.23333 207.3
[M+Na-2H]- 327.19415 176.7
[M]+ 306.21893 180.1
[M]- 306.22003 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