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

literature stripe

Patent stripe

patents stripe