217645-70-0 (C21H24ClFN4O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)COC2=C(C=C(C=C2)Cl)NC(=O)N)CC3=CC=C(C=C3)F

InChI

InChI=1S/C21H24ClFN4O3/c1-14-11-26(12-15-2-5-17(23)6-3-15)8-9-27(14)20(28)13-30-19-7-4-16(22)10-18(19)25-21(24)29/h2-7,10,14H,8-9,11-13H2,1H3,(H3,24,25,29)/t14-/m1/s1

InChIKey

XQYASZNUFDVMFH-CQSZACIVSA-N

Compound name

[5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea

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]+	435.15938	202.9
[M+Na]+	457.14132	208.0
[M-H]-	433.14482	207.4
[M+NH4]+	452.18592	209.4
[M+K]+	473.11526	201.8
[M+H-H2O]+	417.14936	191.4
[M+HCOO]-	479.15030	214.0
[M+CH3COO]-	493.16595	232.3
[M+Na-2H]-	455.12677	200.2
[M]+	434.15155	201.1
[M]-	434.15265	201.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.15938

202.9

[M+Na]+

457.14132

208.0

[M-H]-

433.14482

207.4

[M+NH4]+

452.18592

209.4

[M+K]+

473.11526

201.8

[M+H-H2O]+

417.14936

191.4

[M+HCOO]-

479.15030

214.0

[M+CH3COO]-

493.16595

232.3

[M+Na-2H]-

455.12677

200.2

[M]+

434.15155

201.1

[M]-

434.15265

201.1

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

217645-70-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe