PubChemLite - 33492-22-7 (C25H30F3N3OS)

Structural Information

Molecular Formula

SMILES

C1CC2CN(CCN2C(C1)CO)CCCN3C4=CC=CC=C4SC5=C3C=C(C=C5)C(F)(F)F

InChI

InChI=1S/C25H30F3N3OS/c26-25(27,28)18-9-10-24-22(15-18)31(21-7-1-2-8-23(21)33-24)12-4-11-29-13-14-30-19(16-29)5-3-6-20(30)17-32/h1-2,7-10,15,19-20,32H,3-6,11-14,16-17H2

InChIKey

ONVASPZVLFDBJF-UHFFFAOYSA-N

Compound name

[2-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]methanol

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]+	478.21346	213.3
[M+Na]+	500.19540	217.4
[M-H]-	476.19890	210.2
[M+NH4]+	495.24000	219.3
[M+K]+	516.16934	208.2
[M+H-H2O]+	460.20344	199.5
[M+HCOO]-	522.20438	209.4
[M+CH3COO]-	536.22003	216.1
[M+Na-2H]-	498.18085	212.0
[M]+	477.20563	205.6
[M]-	477.20673	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.21346

213.3

[M+Na]+

500.19540

217.4

[M-H]-

476.19890

210.2

[M+NH4]+

495.24000

219.3

[M+K]+

516.16934

208.2

[M+H-H2O]+

460.20344

199.5

[M+HCOO]-

522.20438

209.4

[M+CH3COO]-

536.22003

216.1

[M+Na-2H]-

498.18085

212.0

[M]+

477.20563

205.6

[M]-

477.20673

205.6

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

33492-22-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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