CID 21149450

Ns00056532

Structural Information

Molecular Formula

C₁₅H₁₇NO₃S

SMILES

CCC1=CC=CC=C1NCC2=CC(=CC=C2)S(=O)(=O)O

InChI

InChI=1S/C15H17NO3S/c1-2-13-7-3-4-9-15(13)16-11-12-6-5-8-14(10-12)20(17,18)19/h3-10,16H,2,11H2,1H3,(H,17,18,19)

InChIKey

SPKBOSXYCKEFFY-UHFFFAOYSA-N

Compound name

3-[(2-ethylanilino)methyl]benzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 291.09293 Da
Monoisotopic Mass: 2.9
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]+	292.100206	164.7
[M+Na]+	314.082148	172.2
[M-H]-	290.085654	170.3
[M+NH4]+	309.126753	179.7
[M+K]+	330.056088	166.9
[M+H-H2O]+	274.090190	157.5
[M+HCOO]-	336.091131	182.5
[M+CH3COO]-	350.106781	198.5
[M+Na-2H]-	312.067596	168.9
[M]+	291.09238142	166.9
[M]-	291.09347858	166.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe