CID 30838

3-(trimethylammonio)propane-1-sulfonate

Structural Information

Molecular Formula

C₆H₁₆NO₃S

SMILES

C[N+](C)(C)CCCS(=O)(=O)O

InChI

InChI=1S/C6H15NO3S/c1-7(2,3)5-4-6-11(8,9)10/h4-6H2,1-3H3/p+1

InChIKey

WFJHXXPYPMNRPK-UHFFFAOYSA-O

Compound name

trimethyl(3-sulfopropyl)azanium

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 490
Patents: 182.08508 Da
Monoisotopic Mass: -0.5
XlogP (predicted)

Profile

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]+	183.092356	133.0
[M+Na]+	205.074298	140.2
[M-H]-	181.077804	133.9
[M+NH4]+	200.118903	153.2
[M+K]+	221.048238	133.9
[M+H-H2O]+	165.082340	131.4
[M+HCOO]-	227.083281	149.9
[M+CH3COO]-	241.098931	173.6
[M+Na-2H]-	203.059746	141.4
[M]+	182.08453142	135.2
[M]-	182.08562858	135.2

Literature stripe

literature stripe

Patent stripe

patents stripe