CID 6271602

10537-84-5

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]+ 347.221696 181.5
[M+Na]+ 369.203638 187.2
[M-H]- 345.207144 183.8
[M+NH4]+ 364.248243 195.0
[M+K]+ 385.177578 185.0
[M+H-H2O]+ 329.211680 176.4
[M+HCOO]- 391.212621 196.1
[M+CH3COO]- 405.228271 214.7
[M+Na-2H]- 367.189086 180.0
[M]+ 346.21387142 185.8
[M]- 346.21496858 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