PubChemLite - Nsc670363 (C21H27F3N2O3)

Structural Information

Molecular Formula

SMILES

CC(C)C1C2C(CN1CC=C)CON2C(=O)C(C3=CC=CC=C3)(C(F)(F)F)OC

InChI

InChI=1S/C21H27F3N2O3/c1-5-11-25-12-15-13-29-26(18(15)17(25)14(2)3)19(27)20(28-4,21(22,23)24)16-9-7-6-8-10-16/h5-10,14-15,17-18H,1,11-13H2,2-4H3

InChIKey

OQGASQZCWZYGPQ-UHFFFAOYSA-N

Compound name

3,3,3-trifluoro-2-methoxy-2-phenyl-1-(6-propan-2-yl-5-prop-2-enyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-c][1,2]oxazol-1-yl)propan-1-one

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]+	413.20468	199.1
[M+Na]+	435.18662	204.2
[M-H]-	411.19012	200.3
[M+NH4]+	430.23122	210.1
[M+K]+	451.16056	201.3
[M+H-H2O]+	395.19466	190.1
[M+HCOO]-	457.19560	207.2
[M+CH3COO]-	471.21125	224.1
[M+Na-2H]-	433.17207	195.4
[M]+	412.19685	196.7
[M]-	412.19795	196.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.20468

199.1

[M+Na]+

435.18662

204.2

[M-H]-

411.19012

200.3

[M+NH4]+

430.23122

210.1

[M+K]+

451.16056

201.3

[M+H-H2O]+

395.19466

190.1

[M+HCOO]-

457.19560

207.2

[M+CH3COO]-

471.21125

224.1

[M+Na-2H]-

433.17207

195.4

[M]+

412.19685

196.7

[M]-

412.19795

196.7

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

Nsc670363

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe