CID 87647

18448-47-0

Structural Information

Molecular Formula

C₈H₁₂O₂

SMILES

COC(=O)C1=CCCCC1

InChI

InChI=1S/C8H12O2/c1-10-8(9)7-5-3-2-4-6-7/h5H,2-4,6H2,1H3

InChIKey

KXPWRCPEMHIZGU-UHFFFAOYSA-N

Compound name

methyl cyclohexene-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 348
Patents: 140.08372 Da
Monoisotopic Mass: 2.0
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]+	141.090996	128.5
[M+Na]+	163.072938	134.3
[M-H]-	139.076444	131.7
[M+NH4]+	158.117543	149.9
[M+K]+	179.046878	134.1
[M+H-H2O]+	123.080980	123.1
[M+HCOO]-	185.081921	150.2
[M+CH3COO]-	199.097571	172.3
[M+Na-2H]-	161.058386	134.1
[M]+	140.08317142	126.7
[M]-	140.08426858	126.7

Literature stripe

literature stripe

Patent stripe

patents stripe