PubChemLite - Schembl6698829 (C21H22ClN2O6P)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=C1C=CC(=C2)CCCOP(=O)(O)O)C(=O)NCC3=CC=C(C=C3)Cl

InChI

InChI=1S/C21H22ClN2O6P/c1-24-13-18(21(26)23-12-15-4-7-16(22)8-5-15)20(25)17-11-14(6-9-19(17)24)3-2-10-30-31(27,28)29/h4-9,11,13H,2-3,10,12H2,1H3,(H,23,26)(H2,27,28,29)

InChIKey

BZPGSPHNYBGPEM-UHFFFAOYSA-N

Compound name

3-[3-[(4-chlorophenyl)methylcarbamoyl]-1-methyl-4-oxoquinolin-6-yl]propyl dihydrogen phosphate

Related CIDs

2D Structure

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]+	465.09768	204.6
[M+Na]+	487.07962	211.7
[M-H]-	463.08312	207.5
[M+NH4]+	482.12422	212.4
[M+K]+	503.05356	206.8
[M+H-H2O]+	447.08766	193.9
[M+HCOO]-	509.08860	222.3
[M+CH3COO]-	523.10425	231.6
[M+Na-2H]-	485.06507	204.8
[M]+	464.08985	211.2
[M]-	464.09095	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.09768

204.6

[M+Na]+

487.07962

211.7

[M-H]-

463.08312

207.5

[M+NH4]+

482.12422

212.4

[M+K]+

503.05356

206.8

[M+H-H2O]+

447.08766

193.9

[M+HCOO]-

509.08860

222.3

[M+CH3COO]-

523.10425

231.6

[M+Na-2H]-

485.06507

204.8

[M]+

464.08985

211.2

[M]-

464.09095

211.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl6698829

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe