CID 13041473

81831-72-3

Structural Information

Molecular Formula

C₈H₁₂O₄

SMILES

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

InChI

InChI=1S/C8H12O4/c1-8(2)4(6(9)10)5(8)7(11)12-3/h4-5H,1-3H3,(H,9,10)/t4-,5+/m1/s1

InChIKey

LNIQYJXNDLAPKL-UHNVWZDZSA-N

Compound name

(1S,3R)-3-methoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 172.07356 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]+	173.08084	137.7
[M+Na]+	195.06278	148.6
[M+NH4]+	190.10738	146.0
[M+K]+	211.03672	145.3
[M-H]-	171.06628	143.6
[M+Na-2H]-	193.04823	144.1
[M]+	172.07301	141.9
[M]-	172.07411	141.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.