CID 12137778

52449-44-2

Structural Information

Molecular Formula
C21H34O3
SMILES
CCCCOC(=O)CCC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
InChI
InChI=1S/C21H34O3/c1-8-9-12-24-18(22)11-10-15-13-16(20(2,3)4)19(23)17(14-15)21(5,6)7/h13-14,23H,8-12H2,1-7H3
InChIKey
DFMYXZSEXKBYDI-UHFFFAOYSA-N
Compound name
butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

516
Patents

334.2508 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.25808 184.7
[M+Na]+ 357.24002 190.4
[M-H]- 333.24352 186.7
[M+NH4]+ 352.28462 199.0
[M+K]+ 373.21396 187.5
[M+H-H2O]+ 317.24806 179.1
[M+HCOO]- 379.24900 200.6
[M+CH3COO]- 393.26465 213.3
[M+Na-2H]- 355.22547 184.9
[M]+ 334.25025 190.2
[M]- 334.25135 190.2
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