CID 66858

101-11-1

Structural Information

Molecular Formula

C₁₅H₁₇NO₃S

SMILES

CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=CC=C2

InChI

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

InChIKey

BQGRVFPPZJPWPB-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 237
Patents: 291.09293 Da
Monoisotopic Mass: 2.7
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]+	292.100206	165.0
[M+Na]+	314.082148	171.6
[M-H]-	290.085654	171.7
[M+NH4]+	309.126753	180.3
[M+K]+	330.056088	167.8
[M+H-H2O]+	274.090190	157.4
[M+HCOO]-	336.091131	183.2
[M+CH3COO]-	350.106781	200.6
[M+Na-2H]-	312.067596	169.1
[M]+	291.09238142	167.9
[M]-	291.09347858	167.9

Literature stripe

literature stripe

Patent stripe

patents stripe