CID 2760949

3-(tert-butoxy)propionic acid

Structural Information

Molecular Formula

C₇H₁₄O₃

SMILES

CC(C)(C)OCCC(=O)O

InChI

InChI=1S/C7H14O3/c1-7(2,3)10-5-4-6(8)9/h4-5H2,1-3H3,(H,8,9)

InChIKey

KXZYUJNAHMNZBA-UHFFFAOYSA-N

Compound name

3-[(2-methylpropan-2-yl)oxy]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 114
Patents: 146.0943 Da
Monoisotopic Mass: 0.6
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]+	147.10158	131.6
[M+Na]+	169.08352	138.6
[M-H]-	145.08702	130.7
[M+NH4]+	164.12812	152.6
[M+K]+	185.05746	138.8
[M+H-H2O]+	129.09156	127.8
[M+HCOO]-	191.09250	152.0
[M+CH3COO]-	205.10815	173.0
[M+Na-2H]-	167.06897	137.2
[M]+	146.09375	133.8
[M]-	146.09485	133.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe