CID 122235366

Methyl 3-(2-hydroxyethyl)bicyclo[1.1.1]pentane-1-carboxylate

Structural Information

Molecular Formula

C₉H₁₄O₃

SMILES

COC(=O)C12CC(C1)(C2)CCO

InChI

InChI=1S/C9H14O3/c1-12-7(11)9-4-8(5-9,6-9)2-3-10/h10H,2-6H2,1H3

InChIKey

KXKXBPHTIRVECF-UHFFFAOYSA-N

Compound name

methyl 3-(2-hydroxyethyl)bicyclo[1.1.1]pentane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 170.0943 Da
Monoisotopic Mass: 0.3
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]+	171.101576	156.0
[M+Na]+	193.083518	159.1
[M-H]-	169.087024	158.2
[M+NH4]+	188.128123	161.7
[M+K]+	209.057458	164.9
[M+H-H2O]+	153.091560	143.6
[M+HCOO]-	215.092501	167.6
[M+CH3COO]-	229.108151	205.9
[M+Na-2H]-	191.068966	161.5
[M]+	170.09375142	181.6
[M]-	170.09484858	181.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe