CID 3068900

5-chloro-1'-methylspiro(isobenzofuran-1(3h),2'-pyrrolidine)

Structural Information

Molecular Formula

C₁₂H₁₄ClNO

SMILES

CN1CCCC12C3=C(CO2)C=C(C=C3)Cl

InChI

InChI=1S/C12H14ClNO/c1-14-6-2-5-12(14)11-4-3-10(13)7-9(11)8-15-12/h3-4,7H,2,5-6,8H2,1H3

InChIKey

YAYDKMCQQQJANI-UHFFFAOYSA-N

Compound name

6-chloro-1'-methylspiro[1H-2-benzofuran-3,2'-pyrrolidine]

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 223.07639 Da
Monoisotopic Mass: 2.3
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]+	224.083666	149.6
[M+Na]+	246.065608	159.8
[M-H]-	222.069114	155.7
[M+NH4]+	241.110213	173.3
[M+K]+	262.039548	155.8
[M+H-H2O]+	206.073650	144.3
[M+HCOO]-	268.074591	165.0
[M+CH3COO]-	282.090241	163.1
[M+Na-2H]-	244.051056	153.3
[M]+	223.07584142	150.2
[M]-	223.07693858	150.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.