PubChemLite - Tba-354 (C19H15F3N4O5)

Structural Information

Molecular Formula

SMILES

C1[C@@H](COC2=NC(=CN21)[N+](=O)[O-])OCC3=CN=C(C=C3)C4=CC=C(C=C4)OC(F)(F)F

InChI

InChI=1S/C19H15F3N4O5/c20-19(21,22)31-14-4-2-13(3-5-14)16-6-1-12(7-23-16)10-29-15-8-25-9-17(26(27)28)24-18(25)30-11-15/h1-7,9,15H,8,10-11H2/t15-/m0/s1

InChIKey

ZXSGSFMORAILEY-HNNXBMFYSA-N

Compound name

(6S)-2-nitro-6-[[6-[4-(trifluoromethoxy)phenyl]pyridin-3-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine

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]+	437.10674	187.9
[M+Na]+	459.08868	198.2
[M+NH4]+	454.13328	191.0
[M+K]+	475.06262	198.1
[M-H]-	435.09218	188.8
[M+Na-2H]-	457.07413	192.2
[M]+	436.09891	189.1
[M]-	436.10001	189.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.10674

187.9

[M+Na]+

459.08868

198.2

[M+NH4]+

454.13328

191.0

[M+K]+

475.06262

198.1

[M-H]-

435.09218

188.8

[M+Na-2H]-

457.07413

192.2

[M]+

436.09891

189.1

[M]-

436.10001

189.1

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

Tba-354

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe