CID 154577642

2418726-31-3

Structural Information

Molecular Formula

C₁₂H₁₄ClNO₂

SMILES

COC(=O)C1(CCC1)CC2=CN=C(C=C2)Cl

InChI

InChI=1S/C12H14ClNO2/c1-16-11(15)12(5-2-6-12)7-9-3-4-10(13)14-8-9/h3-4,8H,2,5-7H2,1H3

InChIKey

RWNVQYMCXAFCNV-UHFFFAOYSA-N

Compound name

methyl 1-[(6-chloro-3-pyridinyl)methyl]cyclobutane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 239.0713 Da
Monoisotopic Mass: 2.8
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]+	240.078576	146.6
[M+Na]+	262.060518	154.0
[M-H]-	238.064024	151.7
[M+NH4]+	257.105123	159.4
[M+K]+	278.034458	153.4
[M+H-H2O]+	222.068560	135.9
[M+HCOO]-	284.069501	162.6
[M+CH3COO]-	298.085151	192.0
[M+Na-2H]-	260.045966	152.0
[M]+	239.07075142	157.9
[M]-	239.07184858	157.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.