PubChemLite - Schembl13917405 (C19H23FN4O4)

Structural Information

Molecular Formula

SMILES

CCNC1=C(C=CC(=C1)F)CNC(=O)C2=C(C(=O)N3CCOC(C3=N2)(C)C)O

InChI

InChI=1S/C19H23FN4O4/c1-4-21-13-9-12(20)6-5-11(13)10-22-16(26)14-15(25)17(27)24-7-8-28-19(2,3)18(24)23-14/h5-6,9,21,25H,4,7-8,10H2,1-3H3,(H,22,26)

InChIKey

NNZDQSLDRNWHCI-UHFFFAOYSA-N

Compound name

N-[[2-(ethylamino)-4-fluorophenyl]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]+	391.17760	193.3
[M+Na]+	413.15954	201.4
[M-H]-	389.16304	196.7
[M+NH4]+	408.20414	202.8
[M+K]+	429.13348	197.8
[M+H-H2O]+	373.16758	182.8
[M+HCOO]-	435.16852	208.6
[M+CH3COO]-	449.18417	225.9
[M+Na-2H]-	411.14499	196.4
[M]+	390.16977	193.9
[M]-	390.17087	193.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.17760

193.3

[M+Na]+

413.15954

201.4

[M-H]-

389.16304

196.7

[M+NH4]+

408.20414

202.8

[M+K]+

429.13348

197.8

[M+H-H2O]+

373.16758

182.8

[M+HCOO]-

435.16852

208.6

[M+CH3COO]-

449.18417

225.9

[M+Na-2H]-

411.14499

196.4

[M]+

390.16977

193.9

[M]-

390.17087

193.9

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

Schembl13917405

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe