PubChemLite - 5-(4'-amino-1'-ethyl-5',8'-difluoro-1'h-spiro[piperidine-4,2'-quinazoline]-1-ylcarbonyl)picolinonitrile (C21H22F2N6O)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=C2C(=NC13CCN(CC3)C(=O)C4=CN=C(CC4)C#N)N)F)F

InChI

InChI=1S/C21H22F2N6O/c1-2-29-18-16(23)6-5-15(22)17(18)19(25)27-21(29)7-9-28(10-8-21)20(30)13-3-4-14(11-24)26-12-13/h5-6,12H,2-4,7-10H2,1H3,(H2,25,27)

InChIKey

QCFIRACCCDFXIP-UHFFFAOYSA-N

Compound name

5-(4'-amino-1'-ethyl-5',8'-difluorospiro[piperidine-4,2'-quinazoline]-1-carbonyl)-3,4-dihydropyridine-2-carbonitrile

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]+	413.18958	195.9
[M+Na]+	435.17152	205.1
[M-H]-	411.17502	194.2
[M+NH4]+	430.21612	202.0
[M+K]+	451.14546	194.9
[M+H-H2O]+	395.17956	175.8
[M+HCOO]-	457.18050	201.0
[M+CH3COO]-	471.19615	200.3
[M+Na-2H]-	433.15697	195.0
[M]+	412.18175	183.1
[M]-	412.18285	183.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.18958

195.9

[M+Na]+

435.17152

205.1

[M-H]-

411.17502

194.2

[M+NH4]+

430.21612

202.0

[M+K]+

451.14546

194.9

[M+H-H2O]+

395.17956

175.8

[M+HCOO]-

457.18050

201.0

[M+CH3COO]-

471.19615

200.3

[M+Na-2H]-

433.15697

195.0

[M]+

412.18175

183.1

[M]-

412.18285

183.1

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

5-(4'-amino-1'-ethyl-5',8'-difluoro-1'h-spiro[piperidine-4,2'-quinazoline]-1-ylcarbonyl)picolinonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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