PubChemLite - Schembl13917203 (C18H18FN3O6)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=C(C=C(C=C3)F)C(=O)O)C

InChI

InChI=1S/C18H18FN3O6/c1-18(2)17-21-12(13(23)15(25)22(17)5-6-28-18)14(24)20-8-9-3-4-10(19)7-11(9)16(26)27/h3-4,7,23H,5-6,8H2,1-2H3,(H,20,24)(H,26,27)

InChIKey

OHYITOMQWKUUKD-UHFFFAOYSA-N

Compound name

5-fluoro-2-[[(3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]benzoic acid

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]+	392.12523	188.6
[M+Na]+	414.10717	197.1
[M-H]-	390.11067	191.0
[M+NH4]+	409.15177	197.3
[M+K]+	430.08111	194.5
[M+H-H2O]+	374.11521	178.9
[M+HCOO]-	436.11615	201.3
[M+CH3COO]-	450.13180	220.6
[M+Na-2H]-	412.09262	190.7
[M]+	391.11740	189.4
[M]-	391.11850	189.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.12523

188.6

[M+Na]+

414.10717

197.1

[M-H]-

390.11067

191.0

[M+NH4]+

409.15177

197.3

[M+K]+

430.08111

194.5

[M+H-H2O]+

374.11521

178.9

[M+HCOO]-

436.11615

201.3

[M+CH3COO]-

450.13180

220.6

[M+Na-2H]-

412.09262

190.7

[M]+

391.11740

189.4

[M]-

391.11850

189.4

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

Schembl13917203

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe