PubChemLite - Chembl3968104 (C19H24FN5OS)

Structural Information

Molecular Formula

SMILES

C1[C@H]2[C@@H]([C@@H](S1)CCCCCC3=CN(N=N3)CC4=CC(=CC=C4)F)NC(=O)N2

InChI

InChI=1S/C19H24FN5OS/c20-14-6-4-5-13(9-14)10-25-11-15(23-24-25)7-2-1-3-8-17-18-16(12-27-17)21-19(26)22-18/h4-6,9,11,16-18H,1-3,7-8,10,12H2,(H2,21,22,26)/t16-,17-,18-/m0/s1

InChIKey

RJRZSEAZACQQJO-BZSNNMDCSA-N

Compound name

(3aS,4S,6aR)-4-[5-[1-[(3-fluorophenyl)methyl]triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-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]+	390.17583	190.2
[M+Na]+	412.15777	198.1
[M-H]-	388.16127	191.7
[M+NH4]+	407.20237	201.1
[M+K]+	428.13171	191.1
[M+H-H2O]+	372.16581	181.1
[M+HCOO]-	434.16675	198.1
[M+CH3COO]-	448.18240	197.7
[M+Na-2H]-	410.14322	182.2
[M]+	389.16800	189.3
[M]-	389.16910	189.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.17583

190.2

[M+Na]+

412.15777

198.1

[M-H]-

388.16127

191.7

[M+NH4]+

407.20237

201.1

[M+K]+

428.13171

191.1

[M+H-H2O]+

372.16581

181.1

[M+HCOO]-

434.16675

198.1

[M+CH3COO]-

448.18240

197.7

[M+Na-2H]-

410.14322

182.2

[M]+

389.16800

189.3

[M]-

389.16910

189.3

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

Chembl3968104

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe