CID 5105672

72959-50-3

Structural Information

Molecular Formula
C18H28O2
SMILES
CCC(=O)OC1=C(C=C(C=C1C(C)(C)C)C)C(C)(C)C
InChI
InChI=1S/C18H28O2/c1-9-15(19)20-16-13(17(3,4)5)10-12(2)11-14(16)18(6,7)8/h10-11H,9H2,1-8H3
InChIKey
GKULZSGLUGVHKX-UHFFFAOYSA-N
Compound name
(2,6-ditert-butyl-4-methylphenyl) propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

276.20892 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.21620 166.1
[M+Na]+ 299.19814 173.7
[M-H]- 275.20164 170.2
[M+NH4]+ 294.24274 183.7
[M+K]+ 315.17208 171.8
[M+H-H2O]+ 259.20618 161.1
[M+HCOO]- 321.20712 184.4
[M+CH3COO]- 335.22277 204.8
[M+Na-2H]- 297.18359 168.4
[M]+ 276.20837 171.0
[M]- 276.20947 171.0
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