PubChemLite - 5-(1-adamantyl)-3-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione (C25H31F3N4OS)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CC2=CC=CC=C2C(F)(F)F)CN3C(=S)OC(=N3)C45CC6CC(C4)CC(C6)C5

InChI

InChI=1S/C25H31F3N4OS/c26-25(27,28)21-4-2-1-3-20(21)15-30-5-7-31(8-6-30)16-32-23(34)33-22(29-32)24-12-17-9-18(13-24)11-19(10-17)14-24/h1-4,17-19H,5-16H2

InChIKey

XONFESLXVYCECB-UHFFFAOYSA-N

Compound name

5-(1-adamantyl)-3-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione

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]+	493.22435	207.5
[M+Na]+	515.20629	209.6
[M-H]-	491.20979	202.2
[M+NH4]+	510.25089	217.0
[M+K]+	531.18023	204.0
[M+H-H2O]+	475.21433	193.3
[M+HCOO]-	537.21527	197.5
[M+CH3COO]-	551.23092	209.5
[M+Na-2H]-	513.19174	208.7
[M]+	492.21652	204.9
[M]-	492.21762	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.22435

207.5

[M+Na]+

515.20629

209.6

[M-H]-

491.20979

202.2

[M+NH4]+

510.25089

217.0

[M+K]+

531.18023

204.0

[M+H-H2O]+

475.21433

193.3

[M+HCOO]-

537.21527

197.5

[M+CH3COO]-

551.23092

209.5

[M+Na-2H]-

513.19174

208.7

[M]+

492.21652

204.9

[M]-

492.21762

204.9

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

5-(1-adamantyl)-3-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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