PubChemLite - Az20 (C21H24N4O3S)

Structural Information

Molecular Formula

SMILES

C[C@@H]1COCCN1C2=NC(=NC(=C2)C3(CC3)S(=O)(=O)C)C4=C5C=CNC5=CC=C4

InChI

InChI=1S/C21H24N4O3S/c1-14-13-28-11-10-25(14)19-12-18(21(7-8-21)29(2,26)27)23-20(24-19)16-4-3-5-17-15(16)6-9-22-17/h3-6,9,12,14,22H,7-8,10-11,13H2,1-2H3/t14-/m1/s1

InChIKey

SCGCBAAYLFTIJU-CQSZACIVSA-N

Compound name

(3R)-4-[2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]-3-methylmorpholine

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]+	413.16420	200.5
[M+Na]+	435.14614	216.4
[M+NH4]+	430.19074	208.7
[M+K]+	451.12008	209.2
[M-H]-	411.14964	212.9
[M+Na-2H]-	433.13159	211.0
[M]+	412.15637	208.2
[M]-	412.15747	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.16420

200.5

[M+Na]+

435.14614

216.4

[M+NH4]+

430.19074

208.7

[M+K]+

451.12008

209.2

[M-H]-

411.14964

212.9

[M+Na-2H]-

433.13159

211.0

[M]+

412.15637

208.2

[M]-

412.15747

208.2

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

Az20

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe