PubChemLite - 93076-89-2 (C27H26FN3OS)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H26FN3OS/c1-19-24(26(32)31-17-18-33-27(31)29-19)13-16-30-14-11-22(12-15-30)25(20-5-3-2-4-6-20)21-7-9-23(28)10-8-21/h2-10,17-18H,11-16H2,1H3

InChIKey

MFVJXLPANKSLLD-UHFFFAOYSA-N

Compound name

6-[2-[4-[(4-fluorophenyl)-phenylmethylidene]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]+	460.18535	210.3
[M+Na]+	482.16729	226.2
[M+NH4]+	477.21189	217.6
[M+K]+	498.14123	215.9
[M-H]-	458.17079	216.6
[M+Na-2H]-	480.15274	219.4
[M]+	459.17752	214.9
[M]-	459.17862	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.18535

210.3

[M+Na]+

482.16729

226.2

[M+NH4]+

477.21189

217.6

[M+K]+

498.14123

215.9

[M-H]-

458.17079

216.6

[M+Na-2H]-

480.15274

219.4

[M]+

459.17752

214.9

[M]-

459.17862

214.9

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

93076-89-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe