PubChemLite - Mk-8189 (C19H22N6OS)

Structural Information

Molecular Formula

SMILES

CC1=CN=C(C=C1)[C@H]2C[C@@H]2COC3=NC(=NC(=C3)NCC4=NN=C(S4)C)C

InChI

InChI=1S/C19H22N6OS/c1-11-4-5-16(20-8-11)15-6-14(15)10-26-18-7-17(22-12(2)23-18)21-9-19-25-24-13(3)27-19/h4-5,7-8,14-15H,6,9-10H2,1-3H3,(H,21,22,23)/t14-,15+/m1/s1

InChIKey

WQKPZDLZRFTMTI-CABCVRRESA-N

Compound name

2-methyl-6-[[(1S,2S)-2-(5-methylpyridin-2-yl)cyclopropyl]methoxy]-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-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]+	383.16488	196.6
[M+Na]+	405.14682	208.1
[M-H]-	381.15032	203.9
[M+NH4]+	400.19142	199.8
[M+K]+	421.12076	199.1
[M+H-H2O]+	365.15486	186.2
[M+HCOO]-	427.15580	212.2
[M+CH3COO]-	441.17145	205.2
[M+Na-2H]-	403.13227	195.3
[M]+	382.15705	203.2
[M]-	382.15815	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.16488

196.6

[M+Na]+

405.14682

208.1

[M-H]-

381.15032

203.9

[M+NH4]+

400.19142

199.8

[M+K]+

421.12076

199.1

[M+H-H2O]+

365.15486

186.2

[M+HCOO]-

427.15580

212.2

[M+CH3COO]-

441.17145

205.2

[M+Na-2H]-

403.13227

195.3

[M]+

382.15705

203.2

[M]-

382.15815

203.2

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

Mk-8189

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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