CID 19107746

42288-01-7

Structural Information

Molecular Formula

C₁₇H₂₆O₂

SMILES

CC(C)(C)C1=CC(=CC(=C1)CCC(=O)O)C(C)(C)C

InChI

InChI=1S/C17H26O2/c1-16(2,3)13-9-12(7-8-15(18)19)10-14(11-13)17(4,5)6/h9-11H,7-8H2,1-6H3,(H,18,19)

InChIKey

WTYBGPKEFLHQFK-UHFFFAOYSA-N

Compound name

3-(3,5-ditert-butylphenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 26
Patents: 262.19327 Da
Monoisotopic Mass: 5.0
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]+	263.20055	165.6
[M+Na]+	285.18249	176.3
[M+NH4]+	280.22709	172.2
[M+K]+	301.15643	171.4
[M-H]-	261.18599	165.6
[M+Na-2H]-	283.16794	169.8
[M]+	262.19272	167.2
[M]-	262.19382	167.2

Literature stripe

literature stripe

Patent stripe

patents stripe