CID 169814

36783-03-6

Structural Information

Molecular Formula

C₁₂H₁₉NO₃S

SMILES

CCN(CCCS(=O)(=O)O)C1=CC=CC(=C1)C

InChI

InChI=1S/C12H19NO3S/c1-3-13(8-5-9-17(14,15)16)12-7-4-6-11(2)10-12/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,14,15,16)

InChIKey

IBSUMVZKDLDAEK-UHFFFAOYSA-N

Compound name

3-(N-ethyl-3-methylanilino)propane-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1106
Patents: 257.10855 Da
Monoisotopic Mass: 2.0
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]+	258.11583	158.5
[M+Na]+	280.09777	168.1
[M+NH4]+	275.14237	165.3
[M+K]+	296.07171	161.3
[M-H]-	256.10127	159.2
[M+Na-2H]-	278.08322	163.0
[M]+	257.10800	160.4
[M]-	257.10910	160.4

Literature stripe

literature stripe

Patent stripe

patents stripe