CID 13041626

Rac-(1r,3s)-3-[(tert-butoxy)carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid

Structural Information

Molecular Formula

C₁₁H₁₈O₄

SMILES

CC1([C@H]([C@H]1C(=O)OC(C)(C)C)C(=O)O)C

InChI

InChI=1S/C11H18O4/c1-10(2,3)15-9(14)7-6(8(12)13)11(7,4)5/h6-7H,1-5H3,(H,12,13)/t6-,7+/m1/s1

InChIKey

ZMRUBTHTKGPVHS-RQJHMYQMSA-N

Compound name

cis-(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 214.12051 Da
Monoisotopic Mass: 1.6
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]+	215.127786	145.3
[M+Na]+	237.109728	155.0
[M-H]-	213.113234	149.3
[M+NH4]+	232.154333	161.2
[M+K]+	253.083668	153.8
[M+H-H2O]+	197.117770	142.3
[M+HCOO]-	259.118711	163.8
[M+CH3COO]-	273.134361	189.9
[M+Na-2H]-	235.095176	148.8
[M]+	214.11996142	151.7
[M]-	214.12105858	151.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.