CID 13054566

85576-03-0

Structural Information

Molecular Formula

C₈H₁₂O₃

SMILES

COC(=O)C1=CCCC(C1)O

InChI

InChI=1S/C8H12O3/c1-11-8(10)6-3-2-4-7(9)5-6/h3,7,9H,2,4-5H2,1H3

InChIKey

LJZHDEMRLUGVDX-UHFFFAOYSA-N

Compound name

methyl 5-hydroxycyclohexene-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 156.07864 Da
Monoisotopic Mass: 0.7
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]+	157.08592	131.5
[M+Na]+	179.06786	137.8
[M-H]-	155.07136	133.6
[M+NH4]+	174.11246	151.8
[M+K]+	195.04180	137.2
[M+H-H2O]+	139.07590	126.4
[M+HCOO]-	201.07684	151.9
[M+CH3COO]-	215.09249	172.9
[M+Na-2H]-	177.05331	135.9
[M]+	156.07809	129.6
[M]-	156.07919	129.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe