CID 18674926

2-(tert-butoxy)propanoic acid

Structural Information

Molecular Formula

C₇H₁₄O₃

SMILES

CC(C(=O)O)OC(C)(C)C

InChI

InChI=1S/C7H14O3/c1-5(6(8)9)10-7(2,3)4/h5H,1-4H3,(H,8,9)

InChIKey

LLCMVSMCAHTTFZ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 104
Patents: 146.0943 Da
Monoisotopic Mass: 1.1
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	131.1
[M+Na]+	169.08352	137.9
[M-H]-	145.08702	130.4
[M+NH4]+	164.12812	152.1
[M+K]+	185.05746	138.7
[M+H-H2O]+	129.09156	127.4
[M+HCOO]-	191.09250	150.6
[M+CH3COO]-	205.10815	173.9
[M+Na-2H]-	167.06897	135.5
[M]+	146.09375	132.7
[M]-	146.09485	132.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe