PubChemLite - Trimethyl-[(2s)-1-oxidanyl-1-oxidanylidene-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propan-2-yl]azanium (C9H16N3O2S)

Structural Information

Molecular Formula

C₉H₁₆N₃O₂S

SMILES

C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C(=O)O

InChI

InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/p+1/t7-/m0/s1

InChIKey

SSISHJJTAXXQAX-ZETCQYMHSA-O

Compound name

[(1S)-1-carboxy-2-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)ethyl]-trimethylazanium

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]+	231.10361	147.0
[M+Na]+	253.08555	153.7
[M-H]-	229.08905	146.0
[M+NH4]+	248.13015	163.0
[M+K]+	269.05949	144.5
[M+H-H2O]+	213.09359	143.8
[M+HCOO]-	275.09453	159.2
[M+CH3COO]-	289.11018	178.4
[M+Na-2H]-	251.07100	150.0
[M]+	230.09578	144.2
[M]-	230.09688	144.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

231.10361

147.0

[M+Na]+

253.08555

153.7

[M-H]-

229.08905

146.0

[M+NH4]+

248.13015

163.0

[M+K]+

269.05949

144.5

[M+H-H2O]+

213.09359

143.8

[M+HCOO]-

275.09453

159.2

[M+CH3COO]-

289.11018

178.4

[M+Na-2H]-

251.07100

150.0

[M]+

230.09578

144.2

[M]-

230.09688

144.2

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

Trimethyl-[(2s)-1-oxidanyl-1-oxidanylidene-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propan-2-yl]azanium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe