CID 6366279

2-anilinoethyl p-toluenesulphonate

Structural Information

Molecular Formula

C₁₅H₁₇NO₃S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCCNC2=CC=CC=C2

InChI

InChI=1S/C15H17NO3S/c1-13-7-9-15(10-8-13)20(17,18)19-12-11-16-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3

InChIKey

MUAUNBYVGHLRNE-UHFFFAOYSA-N

Compound name

2-anilinoethyl 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 291.09293 Da
Monoisotopic Mass: 3.1
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	172.1
[M-H]-	290.085654	171.7
[M+NH4]+	309.126753	180.4
[M+K]+	330.056088	167.7
[M+H-H2O]+	274.090190	157.3
[M+HCOO]-	336.091131	184.4
[M+CH3COO]-	350.106781	199.8
[M+Na-2H]-	312.067596	170.2
[M]+	291.09238142	168.6
[M]-	291.09347858	168.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe