CID 184839

Batoprazine

Structural Information

Molecular Formula

C₁₃H₁₄N₂O₂

SMILES

C1CN(CCN1)C2=CC=CC3=C2OC(=O)C=C3

InChI

InChI=1S/C13H14N2O2/c16-12-5-4-10-2-1-3-11(13(10)17-12)15-8-6-14-7-9-15/h1-5,14H,6-9H2

InChIKey

MTYYDFXUUJQQRS-UHFFFAOYSA-N

Compound name

8-piperazin-1-ylchromen-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 228
Patents: 230.10553 Da
Monoisotopic Mass: 1.4
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]+	231.112806	150.1
[M+Na]+	253.094748	157.3
[M-H]-	229.098254	153.7
[M+NH4]+	248.139353	163.9
[M+K]+	269.068688	153.6
[M+H-H2O]+	213.102790	141.1
[M+HCOO]-	275.103731	165.7
[M+CH3COO]-	289.119381	161.1
[M+Na-2H]-	251.080196	157.5
[M]+	230.10498142	145.9
[M]-	230.10607858	145.9

Literature stripe

literature stripe

Patent stripe

patents stripe