CID 75639

Einecs 219-729-2

Structural Information

Molecular Formula

C₁₆H₂₄O₃

SMILES

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C(=O)OC

InChI

InChI=1S/C16H24O3/c1-15(2,3)11-8-10(14(18)19-7)9-12(13(11)17)16(4,5)6/h8-9,17H,1-7H3

InChIKey

UPVYFJALDJUSOV-UHFFFAOYSA-N

Compound name

methyl 3,5-ditert-butyl-4-hydroxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1400
Patents: 264.17255 Da
Monoisotopic Mass: 4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	265.17983	161.2
[M+Na]+	287.16177	169.0
[M-H]-	263.16527	164.2
[M+NH4]+	282.20637	178.4
[M+K]+	303.13571	167.4
[M+H-H2O]+	247.16981	156.6
[M+HCOO]-	309.17075	178.8
[M+CH3COO]-	323.18640	198.3
[M+Na-2H]-	285.14722	164.1
[M]+	264.17200	164.9
[M]-	264.17310	164.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe