PubChemLite - Ritanserin (C27H25F2N3OS)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)N2C=CSC2=N1)CCN3CCC(=C(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F)CC3

InChI

InChI=1S/C27H25F2N3OS/c1-18-24(26(33)32-16-17-34-27(32)30-18)12-15-31-13-10-21(11-14-31)25(19-2-6-22(28)7-3-19)20-4-8-23(29)9-5-20/h2-9,16-17H,10-15H2,1H3

InChIKey

JUQLTPCYUFPYKE-UHFFFAOYSA-N

Compound name

6-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-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]+	478.17592	213.9
[M+Na]+	500.15786	228.6
[M+NH4]+	495.20246	220.1
[M+K]+	516.13180	218.7
[M-H]-	476.16136	218.4
[M+Na-2H]-	498.14331	221.5
[M]+	477.16809	217.7
[M]-	477.16919	217.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.17592

213.9

[M+Na]+

500.15786

228.6

[M+NH4]+

495.20246

220.1

[M+K]+

516.13180

218.7

[M-H]-

476.16136

218.4

[M+Na-2H]-

498.14331

221.5

[M]+

477.16809

217.7

[M]-

477.16919

217.7

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

Ritanserin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe