PubChemLite - Schembl13917419 (C19H20FN7O4)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=C(C=C(C=C3)F)C4=NN(N=N4)C)C

InChI

InChI=1S/C19H20FN7O4/c1-19(2)18-22-13(14(28)17(30)27(18)6-7-31-19)16(29)21-9-10-4-5-11(20)8-12(10)15-23-25-26(3)24-15/h4-5,8,28H,6-7,9H2,1-3H3,(H,21,29)

InChIKey

HOZVCKYRQXFMRO-UHFFFAOYSA-N

Compound name

N-[[4-fluoro-2-(2-methyltetrazol-5-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]+	430.16335	203.6
[M+Na]+	452.14529	214.3
[M-H]-	428.14879	206.3
[M+NH4]+	447.18989	207.8
[M+K]+	468.11923	208.8
[M+H-H2O]+	412.15333	191.0
[M+HCOO]-	474.15427	214.4
[M+CH3COO]-	488.16992	210.9
[M+Na-2H]-	450.13074	204.2
[M]+	429.15552	205.4
[M]-	429.15662	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.16335

203.6

[M+Na]+

452.14529

214.3

[M-H]-

428.14879

206.3

[M+NH4]+

447.18989

207.8

[M+K]+

468.11923

208.8

[M+H-H2O]+

412.15333

191.0

[M+HCOO]-

474.15427

214.4

[M+CH3COO]-

488.16992

210.9

[M+Na-2H]-

450.13074

204.2

[M]+

429.15552

205.4

[M]-

429.15662

205.4

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

Schembl13917419

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe