CID 5910

Pilocarpine

Structural Information

Molecular Formula

C₁₁H₁₆N₂O₂

SMILES

CC[C@H]1[C@H](COC1=O)CC2=CN=CN2C

InChI

InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1

InChIKey

QCHFTSOMWOSFHM-WPRPVWTQSA-N

Compound name

(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 8491
References: 56569
Patents: 208.12119 Da
Monoisotopic Mass: 1.1
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]+	209.12847	146.1
[M+Na]+	231.11041	154.8
[M-H]-	207.11391	151.2
[M+NH4]+	226.15501	164.9
[M+K]+	247.08435	153.8
[M+H-H2O]+	191.11845	139.3
[M+HCOO]-	253.11939	167.2
[M+CH3COO]-	267.13504	186.0
[M+Na-2H]-	229.09586	147.2
[M]+	208.12064	147.8
[M]-	208.12174	147.8

Literature stripe

literature stripe

Patent stripe

patents stripe