PubChemLite - Tmp269 (C25H21F3N4O3S)

Structural Information

Molecular Formula

SMILES

C1COCCC1(CNC(=O)C2=CC=CC(=C2)C3=NOC(=N3)C(F)(F)F)C4=NC(=CS4)C5=CC=CC=C5

InChI

InChI=1S/C25H21F3N4O3S/c26-25(27,28)22-31-20(32-35-22)17-7-4-8-18(13-17)21(33)29-15-24(9-11-34-12-10-24)23-30-19(14-36-23)16-5-2-1-3-6-16/h1-8,13-14H,9-12,15H2,(H,29,33)

InChIKey

HORXBWNTEDOVKN-UHFFFAOYSA-N

Compound name

N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

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]+	515.13594	213.3
[M+Na]+	537.11788	221.1
[M-H]-	513.12138	223.5
[M+NH4]+	532.16248	217.9
[M+K]+	553.09182	216.7
[M+H-H2O]+	497.12592	201.3
[M+HCOO]-	559.12686	223.0
[M+CH3COO]-	573.14251	220.6
[M+Na-2H]-	535.10333	211.9
[M]+	514.12811	213.0
[M]-	514.12921	213.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.13594

213.3

[M+Na]+

537.11788

221.1

[M-H]-

513.12138

223.5

[M+NH4]+

532.16248

217.9

[M+K]+

553.09182

216.7

[M+H-H2O]+

497.12592

201.3

[M+HCOO]-

559.12686

223.0

[M+CH3COO]-

573.14251

220.6

[M+Na-2H]-

535.10333

211.9

[M]+

514.12811

213.0

[M]-

514.12921

213.0

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

Tmp269

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe