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: 35
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	163.6
[M+Na]+	285.18249	170.1
[M-H]-	261.18599	166.0
[M+NH4]+	280.22709	180.5
[M+K]+	301.15643	167.4
[M+H-H2O]+	245.19053	158.7
[M+HCOO]-	307.19147	180.6
[M+CH3COO]-	321.20712	198.7
[M+Na-2H]-	283.16794	166.4
[M]+	262.19272	165.8
[M]-	262.19382	165.8

Literature stripe

literature stripe

Patent stripe

patents stripe