PubChemLite - Schembl13917404 (C20H21FN6O4)

Structural Information

Molecular Formula

SMILES

CC1=NN(C=N1)C2=CC(=C(C=C2)CNC(=O)C3=C(C(=O)N4CCOC(C4=N3)(C)C)O)F

InChI

InChI=1S/C20H21FN6O4/c1-11-23-10-27(25-11)13-5-4-12(14(21)8-13)9-22-17(29)15-16(28)18(30)26-6-7-31-20(2,3)19(26)24-15/h4-5,8,10,28H,6-7,9H2,1-3H3,(H,22,29)

InChIKey

QKIBSDRABILJCU-UHFFFAOYSA-N

Compound name

N-[[2-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide

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]+	429.16811	203.1
[M+Na]+	451.15005	213.4
[M-H]-	427.15355	206.9
[M+NH4]+	446.19465	208.7
[M+K]+	467.12399	208.1
[M+H-H2O]+	411.15809	190.9
[M+HCOO]-	473.15903	215.0
[M+CH3COO]-	487.17468	210.9
[M+Na-2H]-	449.13550	203.4
[M]+	428.16028	204.8
[M]-	428.16138	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.16811

203.1

[M+Na]+

451.15005

213.4

[M-H]-

427.15355

206.9

[M+NH4]+

446.19465

208.7

[M+K]+

467.12399

208.1

[M+H-H2O]+

411.15809

190.9

[M+HCOO]-

473.15903

215.0

[M+CH3COO]-

487.17468

210.9

[M+Na-2H]-

449.13550

203.4

[M]+

428.16028

204.8

[M]-

428.16138

204.8

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

Schembl13917404

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe