PubChemLite - 122945-88-4 (C21H22N6OS)

Structural Information

Molecular Formula

SMILES

CC1=C(N=CN1)CSCCNC2=NC=C(C(=O)N2)CC3=CC4=CC=CC=C4N=C3

InChI

InChI=1S/C21H22N6OS/c1-14-19(26-13-25-14)12-29-7-6-22-21-24-11-17(20(28)27-21)9-15-8-16-4-2-3-5-18(16)23-10-15/h2-5,8,10-11,13H,6-7,9,12H2,1H3,(H,25,26)(H2,22,24,27,28)

InChIKey

ZIOXEWFOGBPJRK-UHFFFAOYSA-N

Compound name

2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(quinolin-3-ylmethyl)-1H-pyrimidin-6-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]+	407.16488	194.0
[M+Na]+	429.14682	204.1
[M-H]-	405.15032	196.6
[M+NH4]+	424.19142	200.1
[M+K]+	445.12076	193.5
[M+H-H2O]+	389.15486	183.6
[M+HCOO]-	451.15580	206.4
[M+CH3COO]-	465.17145	201.8
[M+Na-2H]-	427.13227	196.8
[M]+	406.15705	196.7
[M]-	406.15815	196.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.16488

194.0

[M+Na]+

429.14682

204.1

[M-H]-

405.15032

196.6

[M+NH4]+

424.19142

200.1

[M+K]+

445.12076

193.5

[M+H-H2O]+

389.15486

183.6

[M+HCOO]-

451.15580

206.4

[M+CH3COO]-

465.17145

201.8

[M+Na-2H]-

427.13227

196.8

[M]+

406.15705

196.7

[M]-

406.15815

196.7

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

122945-88-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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