CID 122156837

3-(tert-butoxy)-2-cyclopropyl-3-oxopropanoic acid

Structural Information

Molecular Formula

C₁₀H₁₆O₄

SMILES

CC(C)(C)OC(=O)C(C1CC1)C(=O)O

InChI

InChI=1S/C10H16O4/c1-10(2,3)14-9(13)7(8(11)12)6-4-5-6/h6-7H,4-5H2,1-3H3,(H,11,12)

InChIKey

SFJNIGJEGNLHBQ-UHFFFAOYSA-N

Compound name

2-cyclopropyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 200.10486 Da
Monoisotopic Mass: 1.9
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]+	201.112136	142.7
[M+Na]+	223.094078	150.2
[M-H]-	199.097584	146.0
[M+NH4]+	218.138683	156.5
[M+K]+	239.068018	148.8
[M+H-H2O]+	183.102120	137.7
[M+HCOO]-	245.103061	161.1
[M+CH3COO]-	259.118711	186.0
[M+Na-2H]-	221.079526	145.3
[M]+	200.10431142	146.9
[M]-	200.10540858	146.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe