PubChemLite - (2r,3r)-7-(methylsulfonyl)-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine (C18H16F3N3O2S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)C1=CC2=C(C=C1)N3C[C@@H]([C@H](CC3=N2)C4=CC(=C(C=C4F)F)F)N

InChI

InChI=1S/C18H16F3N3O2S/c1-27(25,26)9-2-3-17-16(4-9)23-18-6-11(15(22)8-24(17)18)10-5-13(20)14(21)7-12(10)19/h2-5,7,11,15H,6,8,22H2,1H3/t11-,15+/m1/s1

InChIKey

HJJAYSSCWGUPKO-ABAIWWIYSA-N

Compound name

(2R,3R)-7-methylsulfonyl-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine

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]+	396.09880	189.4
[M+Na]+	418.08074	202.2
[M-H]-	394.08424	192.3
[M+NH4]+	413.12534	202.7
[M+K]+	434.05468	194.3
[M+H-H2O]+	378.08878	179.4
[M+HCOO]-	440.08972	199.8
[M+CH3COO]-	454.10537	199.1
[M+Na-2H]-	416.06619	189.3
[M]+	395.09097	189.6
[M]-	395.09207	189.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.09880

189.4

[M+Na]+

418.08074

202.2

[M-H]-

394.08424

192.3

[M+NH4]+

413.12534

202.7

[M+K]+

434.05468

194.3

[M+H-H2O]+

378.08878

179.4

[M+HCOO]-

440.08972

199.8

[M+CH3COO]-

454.10537

199.1

[M+Na-2H]-

416.06619

189.3

[M]+

395.09097

189.6

[M]-

395.09207

189.6

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

(2r,3r)-7-(methylsulfonyl)-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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