CID 37353

3-chloro-4-piperidinocoumarin

Structural Information

Molecular Formula

C₁₄H₁₄ClNO₂

SMILES

C1CCN(CC1)C2=C(C(=O)OC3=CC=CC=C32)Cl

InChI

InChI=1S/C14H14ClNO2/c15-12-13(16-8-4-1-5-9-16)10-6-2-3-7-11(10)18-14(12)17/h2-3,6-7H,1,4-5,8-9H2

InChIKey

XGSYNSVLEUYTKS-UHFFFAOYSA-N

Compound name

3-chloro-4-piperidin-1-ylchromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 263.07132 Da
Monoisotopic Mass: 3.4
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]+	264.078596	156.2
[M+Na]+	286.060538	165.1
[M-H]-	262.064044	162.7
[M+NH4]+	281.105143	172.0
[M+K]+	302.034478	160.8
[M+H-H2O]+	246.068580	148.4
[M+HCOO]-	308.069521	169.7
[M+CH3COO]-	322.085171	168.2
[M+Na-2H]-	284.045986	162.3
[M]+	263.07077142	156.3
[M]-	263.07186858	156.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.