Schembl8160344 (C24H26ClFN4O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1C2=CN(C3=C2C=C(C=C3)Cl)C4=CC=C(C=C4)F)CCN5CC(NC5=O)O

InChI

InChI=1S/C24H26ClFN4O2/c25-17-1-6-22-20(13-17)21(14-30(22)19-4-2-18(26)3-5-19)16-7-9-28(10-8-16)11-12-29-15-23(31)27-24(29)32/h1-6,13-14,16,23,31H,7-12,15H2,(H,27,32)

InChIKey

ISUNIKFVOFAUHU-UHFFFAOYSA-N

Compound name

1-[2-[4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-4-hydroxyimidazolidin-2-one

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]+	457.18010	210.6
[M+Na]+	479.16204	218.2
[M-H]-	455.16554	215.3
[M+NH4]+	474.20664	217.6
[M+K]+	495.13598	208.4
[M+H-H2O]+	439.17008	198.3
[M+HCOO]-	501.17102	216.0
[M+CH3COO]-	515.18667	216.7
[M+Na-2H]-	477.14749	203.4
[M]+	456.17227	207.3
[M]-	456.17337	207.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.18010

210.6

[M+Na]+

479.16204

218.2

[M-H]-

455.16554

215.3

[M+NH4]+

474.20664

217.6

[M+K]+

495.13598

208.4

[M+H-H2O]+

439.17008

198.3

[M+HCOO]-

501.17102

216.0

[M+CH3COO]-

515.18667

216.7

[M+Na-2H]-

477.14749

203.4

[M]+

456.17227

207.3

[M]-

456.17337

207.3

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

Schembl8160344

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe