PubChemLite - 103922-58-3 (C19H27N7O2)

Structural Information

Molecular Formula

SMILES

CN1C(=O)N=C(C(=N1)N)NC/C=C\COC2=NC=CC(=C2)CN3CCCCC3

InChI

InChI=1S/C19H27N7O2/c1-25-19(27)23-18(17(20)24-25)22-8-3-6-12-28-16-13-15(7-9-21-16)14-26-10-4-2-5-11-26/h3,6-7,9,13H,2,4-5,8,10-12,14H2,1H3,(H2,20,24)(H,22,23,27)/b6-3-

InChIKey

ARXQFNNCFAINRR-UTCJRWHESA-N

Compound name

6-amino-2-methyl-5-[[(Z)-4-[4-(piperidin-1-ylmethyl)pyridin-2-yl]oxybut-2-enyl]amino]-1,2,4-triazin-3-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]+	386.22991	196.1
[M+Na]+	408.21185	201.1
[M-H]-	384.21535	197.9
[M+NH4]+	403.25645	199.5
[M+K]+	424.18579	194.0
[M+H-H2O]+	368.21989	182.6
[M+HCOO]-	430.22083	211.0
[M+CH3COO]-	444.23648	224.1
[M+Na-2H]-	406.19730	198.6
[M]+	385.22208	192.9
[M]-	385.22318	192.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

386.22991

196.1

[M+Na]+

408.21185

201.1

[M-H]-

384.21535

197.9

[M+NH4]+

403.25645

199.5

[M+K]+

424.18579

194.0

[M+H-H2O]+

368.21989

182.6

[M+HCOO]-

430.22083

211.0

[M+CH3COO]-

444.23648

224.1

[M+Na-2H]-

406.19730

198.6

[M]+

385.22208

192.9

[M]-

385.22318

192.9

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

103922-58-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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