CID 62603

6386-38-5

Structural Information

Molecular Formula
C18H28O3
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)OC
InChI
InChI=1S/C18H28O3/c1-17(2,3)13-10-12(8-9-15(19)21-7)11-14(16(13)20)18(4,5)6/h10-11,20H,8-9H2,1-7H3
InChIKey
PXMJCECEFTYEKE-UHFFFAOYSA-N
Compound name
methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

3981
Patents

292.20386 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.21114 170.7
[M+Na]+ 315.19308 177.6
[M-H]- 291.19658 173.3
[M+NH4]+ 310.23768 186.7
[M+K]+ 331.16702 175.5
[M+H-H2O]+ 275.20112 165.6
[M+HCOO]- 337.20206 187.6
[M+CH3COO]- 351.21771 204.3
[M+Na-2H]- 313.17853 172.5
[M]+ 292.20331 175.1
[M]- 292.20441 175.1
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