PubChemLite - Schembl13917375 (C21H20FN3O4)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=CC=C(C4=CC=CC=C34)F)C

InChI

InChI=1S/C21H20FN3O4/c1-21(2)20-24-16(17(26)19(28)25(20)9-10-29-21)18(27)23-11-12-7-8-15(22)14-6-4-3-5-13(12)14/h3-8,26H,9-11H2,1-2H3,(H,23,27)

InChIKey

SLRWADWSFICVIW-UHFFFAOYSA-N

Compound name

N-[(4-fluoronaphthalen-1-yl)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]+	398.15108	195.0
[M+Na]+	420.13302	204.3
[M-H]-	396.13652	199.2
[M+NH4]+	415.17762	205.1
[M+K]+	436.10696	199.7
[M+H-H2O]+	380.14106	183.5
[M+HCOO]-	442.14200	208.0
[M+CH3COO]-	456.15765	203.6
[M+Na-2H]-	418.11847	199.2
[M]+	397.14325	195.4
[M]-	397.14435	195.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.15108

195.0

[M+Na]+

420.13302

204.3

[M-H]-

396.13652

199.2

[M+NH4]+

415.17762

205.1

[M+K]+

436.10696

199.7

[M+H-H2O]+

380.14106

183.5

[M+HCOO]-

442.14200

208.0

[M+CH3COO]-

456.15765

203.6

[M+Na-2H]-

418.11847

199.2

[M]+

397.14325

195.4

[M]-

397.14435

195.4

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

Schembl13917375

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe