CID 49338

67057-91-4

Structural Information

Molecular Formula

C₁₀H₁₅NO₃S

SMILES

CNCCS(=O)(=O)C1=CC=C(C=C1)OC

InChI

InChI=1S/C10H15NO3S/c1-11-7-8-15(12,13)10-5-3-9(14-2)4-6-10/h3-6,11H,7-8H2,1-2H3

InChIKey

PZMHWJHPIIQYEX-UHFFFAOYSA-N

Compound name

2-(4-methoxyphenyl)sulfonyl-N-methylethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 229.07727 Da
Monoisotopic Mass: 0.7
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]+	230.08455	148.3
[M+Na]+	252.06649	156.0
[M-H]-	228.06999	152.2
[M+NH4]+	247.11109	166.7
[M+K]+	268.04043	153.3
[M+H-H2O]+	212.07453	142.1
[M+HCOO]-	274.07547	167.7
[M+CH3COO]-	288.09112	188.9
[M+Na-2H]-	250.05194	153.2
[M]+	229.07672	152.7
[M]-	229.07782	152.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe