CID 21716902

62791-48-4

Structural Information

Molecular Formula

C₉H₁₆O₃

SMILES

COC(=O)C1(CCCCCC1)O

InChI

InChI=1S/C9H16O3/c1-12-8(10)9(11)6-4-2-3-5-7-9/h11H,2-7H2,1H3

InChIKey

MEKKVFIHTHEWMG-UHFFFAOYSA-N

Compound name

methyl 1-hydroxycycloheptane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 172.10994 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]+	173.117216	133.1
[M+Na]+	195.099158	135.9
[M-H]-	171.102664	135.7
[M+NH4]+	190.143763	152.8
[M+K]+	211.073098	139.5
[M+H-H2O]+	155.107200	129.0
[M+HCOO]-	217.108141	150.9
[M+CH3COO]-	231.123791	176.9
[M+Na-2H]-	193.084606	137.6
[M]+	172.10939142	126.9
[M]-	172.11048858	126.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe