PubChemLite - Pa-1170 (C16H15F3N4O5)

Structural Information

Molecular Formula

SMILES

COC(C1=CC=CC=C1)(C(=O)N[C@H]2CN3C=C(N=C3OC2)[N+](=O)[O-])C(F)(F)F

InChI

InChI=1S/C16H15F3N4O5/c1-27-15(16(17,18)19,10-5-3-2-4-6-10)13(24)20-11-7-22-8-12(23(25)26)21-14(22)28-9-11/h2-6,8,11H,7,9H2,1H3,(H,20,24)/t11-,15?/m0/s1

InChIKey

NTOGPFOKAGOZDF-VPHXOMNUSA-N

Compound name

3,3,3-trifluoro-2-methoxy-N-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-2-phenylpropanamide

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]+	401.10674	182.0
[M+Na]+	423.08868	186.2
[M-H]-	399.09218	183.7
[M+NH4]+	418.13328	189.8
[M+K]+	439.06262	180.4
[M+H-H2O]+	383.09672	175.7
[M+HCOO]-	445.09766	195.3
[M+CH3COO]-	459.11331	214.0
[M+Na-2H]-	421.07413	190.6
[M]+	400.09891	177.1
[M]-	400.10001	177.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.10674

182.0

[M+Na]+

423.08868

186.2

[M-H]-

399.09218

183.7

[M+NH4]+

418.13328

189.8

[M+K]+

439.06262

180.4

[M+H-H2O]+

383.09672

175.7

[M+HCOO]-

445.09766

195.3

[M+CH3COO]-

459.11331

214.0

[M+Na-2H]-

421.07413

190.6

[M]+

400.09891

177.1

[M]-

400.10001

177.1

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

Pa-1170

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe