CID 14089605

115913-32-1

Structural Information

Molecular Formula

C₉H₁₂O₄

SMILES

COC(=O)C12CC(C1)(C2)C(=O)OC

InChI

InChI=1S/C9H12O4/c1-12-6(10)8-3-9(4-8,5-8)7(11)13-2/h3-5H2,1-2H3

InChIKey

TWMHLEILGHXLSY-UHFFFAOYSA-N

Compound name

dimethyl bicyclo[1.1.1]pentane-1,3-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 101
Patents: 184.07356 Da
Monoisotopic Mass: 0.2
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]+	185.08084	156.9
[M+Na]+	207.06278	153.0
[M+NH4]+	202.10738	155.6
[M+K]+	223.03672	151.5
[M-H]-	183.06628	148.5
[M+Na-2H]-	205.04823	152.0
[M]+	184.07301	151.2
[M]-	184.07411	151.2

Literature stripe

literature stripe

Patent stripe

patents stripe