CID 45075506

Methyl 3-(pyrrolidin-3-yloxy)benzoate hydrochloride

Structural Information

Molecular Formula

C₁₂H₁₅NO₃

SMILES

COC(=O)C1=CC(=CC=C1)OC2CCNC2

InChI

InChI=1S/C12H15NO3/c1-15-12(14)9-3-2-4-10(7-9)16-11-5-6-13-8-11/h2-4,7,11,13H,5-6,8H2,1H3

InChIKey

LADDVOFIZGVTHO-UHFFFAOYSA-N

Compound name

methyl 3-pyrrolidin-3-yloxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 221.1052 Da
Monoisotopic Mass: 1.5
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]+	222.112476	149.1
[M+Na]+	244.094418	154.8
[M-H]-	220.097924	152.7
[M+NH4]+	239.139023	166.8
[M+K]+	260.068358	152.5
[M+H-H2O]+	204.102460	141.8
[M+HCOO]-	266.103401	169.1
[M+CH3COO]-	280.119051	183.2
[M+Na-2H]-	242.079866	151.4
[M]+	221.10465142	147.3
[M]-	221.10574858	147.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe