PubChemLite - Thiamet g (C9H16N2O4S)

Structural Information

Molecular Formula

C₉H₁₆N₂O₄S

SMILES

CCN=C1N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)CO)O)O

InChI

InChI=1S/C9H16N2O4S/c1-2-10-9-11-5-7(14)6(13)4(3-12)15-8(5)16-9/h4-8,12-14H,2-3H2,1H3,(H,10,11)/t4-,5-,6-,7-,8-/m1/s1

InChIKey

PPAIMZHKIXDJRN-FMDGEEDCSA-N

Compound name

(3aR,5R,6S,7R,7aR)-2-ethylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol

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]+	249.09036	152.6
[M+Na]+	271.07230	158.8
[M-H]-	247.07580	152.0
[M+NH4]+	266.11690	168.7
[M+K]+	287.04624	156.0
[M+H-H2O]+	231.08034	147.9
[M+HCOO]-	293.08128	162.1
[M+CH3COO]-	307.09693	186.3
[M+Na-2H]-	269.05775	152.7
[M]+	248.08253	150.3
[M]-	248.08363	150.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

249.09036

152.6

[M+Na]+

271.07230

158.8

[M-H]-

247.07580

152.0

[M+NH4]+

266.11690

168.7

[M+K]+

287.04624

156.0

[M+H-H2O]+

231.08034

147.9

[M+HCOO]-

293.08128

162.1

[M+CH3COO]-

307.09693

186.3

[M+Na-2H]-

269.05775

152.7

[M]+

248.08253

150.3

[M]-

248.08363

150.3

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

Thiamet g

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe