CID 138468815

2298391-60-1

Structural Information

Molecular Formula

C₁₆H₂₂N₃O₄P

SMILES

COC1=CC=CC2=C1N=CN=C2N3CCC(CC3)CCP(=O)(O)O

InChI

InChI=1S/C16H22N3O4P/c1-23-14-4-2-3-13-15(14)17-11-18-16(13)19-8-5-12(6-9-19)7-10-24(20,21)22/h2-4,11-12H,5-10H2,1H3,(H2,20,21,22)

InChIKey

IXXUGBPAQOKGTM-UHFFFAOYSA-N

Compound name

2-[1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 351.1348 Da
Monoisotopic Mass: 1.2
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]+	352.142076	185.0
[M+Na]+	374.124018	189.7
[M-H]-	350.127524	183.7
[M+NH4]+	369.168623	193.4
[M+K]+	390.097958	185.7
[M+H-H2O]+	334.132060	172.7
[M+HCOO]-	396.133001	200.9
[M+CH3COO]-	410.148651	208.7
[M+Na-2H]-	372.109466	186.0
[M]+	351.13425142	183.1
[M]-	351.13534858	183.1

Literature stripe

literature stripe

Patent stripe

patents stripe