CID 2760998

2-(tert-butoxy)acetic acid

Structural Information

Molecular Formula

C₆H₁₂O₃

SMILES

CC(C)(C)OCC(=O)O

InChI

InChI=1S/C6H12O3/c1-6(2,3)9-4-5(7)8/h4H2,1-3H3,(H,7,8)

InChIKey

HQLILHPGWSURBT-UHFFFAOYSA-N

Compound name

2-[(2-methylpropan-2-yl)oxy]acetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 777
Patents: 132.07864 Da
Monoisotopic Mass: 0.7
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]+	133.085916	126.8
[M+Na]+	155.067858	134.3
[M-H]-	131.071364	126.2
[M+NH4]+	150.112463	148.4
[M+K]+	171.041798	134.8
[M+H-H2O]+	115.075900	123.3
[M+HCOO]-	177.076841	147.6
[M+CH3COO]-	191.092491	170.0
[M+Na-2H]-	153.053306	133.0
[M]+	132.07809142	128.7
[M]-	132.07918858	128.7

Literature stripe

literature stripe

Patent stripe

patents stripe