CID 6271602

Ethyl 2-((3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)methylene)-3-oxobutanoate

Structural Information

Molecular Formula
C21H30O4
SMILES
CCOC(=O)/C(=C/C1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)/C(=O)C
InChI
InChI=1S/C21H30O4/c1-9-25-19(24)15(13(2)22)10-14-11-16(20(3,4)5)18(23)17(12-14)21(6,7)8/h10-12,23H,9H2,1-8H3/b15-10+
InChIKey
OJZBBHWBJOSQFI-XNTDXEJSSA-N
Compound name
ethyl (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

346.21442 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.22170 181.5
[M+Na]+ 369.20364 187.2
[M-H]- 345.20714 183.8
[M+NH4]+ 364.24824 195.0
[M+K]+ 385.17758 185.0
[M+H-H2O]+ 329.21168 176.4
[M+HCOO]- 391.21262 196.1
[M+CH3COO]- 405.22827 214.7
[M+Na-2H]- 367.18909 180.0
[M]+ 346.21387 185.8
[M]- 346.21497 185.8
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