CID 10515641

4276-85-1

Structural Information

Molecular Formula

C₁₇H₂₆O₂

SMILES

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

InChI

InChI=1S/C17H26O2/c1-10(2)13-7-14(11(3)4)16(9-17(18)19)15(8-13)12(5)6/h7-8,10-12H,9H2,1-6H3,(H,18,19)

InChIKey

GDFWAOXUDPFOLI-UHFFFAOYSA-N

Compound name

2-[2,4,6-tri(propan-2-yl)phenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 262.19327 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]+	263.200546	163.4
[M+Na]+	285.182488	169.1
[M-H]-	261.185994	165.7
[M+NH4]+	280.227093	180.1
[M+K]+	301.156428	167.0
[M+H-H2O]+	245.190530	157.8
[M+HCOO]-	307.191471	180.5
[M+CH3COO]-	321.207121	203.1
[M+Na-2H]-	283.167936	160.1
[M]+	262.19272142	165.3
[M]-	262.19381858	165.3

Literature stripe

literature stripe

Patent stripe

patents stripe