PubChemLite - Pa1343 (C15H13F3N4O6)

Structural Information

Molecular Formula

SMILES

C1[C@@H](COC2=NC(=CN21)[N+](=O)[O-])NC(=O)OCC3=CC=C(C=C3)OC(F)(F)F

InChI

InChI=1S/C15H13F3N4O6/c16-15(17,18)28-11-3-1-9(2-4-11)7-27-14(23)19-10-5-21-6-12(22(24)25)20-13(21)26-8-10/h1-4,6,10H,5,7-8H2,(H,19,23)/t10-/m0/s1

InChIKey

CNSIELLVDSSIAM-JTQLQIEISA-N

Compound name

[4-(trifluoromethoxy)phenyl]methyl N-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]carbamate

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]+	403.08598	181.2
[M+Na]+	425.06792	186.2
[M-H]-	401.07142	183.1
[M+NH4]+	420.11252	189.0
[M+K]+	441.04186	180.6
[M+H-H2O]+	385.07596	174.3
[M+HCOO]-	447.07690	196.5
[M+CH3COO]-	461.09255	213.5
[M+Na-2H]-	423.05337	188.3
[M]+	402.07815	178.2
[M]-	402.07925	178.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.08598

181.2

[M+Na]+

425.06792

186.2

[M-H]-

401.07142

183.1

[M+NH4]+

420.11252

189.0

[M+K]+

441.04186

180.6

[M+H-H2O]+

385.07596

174.3

[M+HCOO]-

447.07690

196.5

[M+CH3COO]-

461.09255

213.5

[M+Na-2H]-

423.05337

188.3

[M]+

402.07815

178.2

[M]-

402.07925

178.2

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

Pa1343

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe