PubChemLite - Tiagabine (C20H25NO2S2)

Structural Information

Molecular Formula

SMILES

CC1=C(SC=C1)C(=CCCN2CCC[C@H](C2)C(=O)O)C3=C(C=CS3)C

InChI

InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m1/s1

InChIKey

PBJUNZJWGZTSKL-MRXNPFEDSA-N

Compound name

(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid

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]+	376.13994	190.5
[M+Na]+	398.12188	196.9
[M-H]-	374.12538	197.6
[M+NH4]+	393.16648	205.3
[M+K]+	414.09582	190.7
[M+H-H2O]+	358.12992	184.5
[M+HCOO]-	420.13086	199.0
[M+CH3COO]-	434.14651	211.3
[M+Na-2H]-	396.10733	182.3
[M]+	375.13211	192.1
[M]-	375.13321	192.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

376.13994

190.5

[M+Na]+

398.12188

196.9

[M-H]-

374.12538

197.6

[M+NH4]+

393.16648

205.3

[M+K]+

414.09582

190.7

[M+H-H2O]+

358.12992

184.5

[M+HCOO]-

420.13086

199.0

[M+CH3COO]-

434.14651

211.3

[M+Na-2H]-

396.10733

182.3

[M]+

375.13211

192.1

[M]-

375.13321

192.1

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

Tiagabine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe