94166-75-3 (C25H30N2O6S2)

Structural Information

Molecular Formula

SMILES

CCNC1=C(C=C(C=C1)C(C2=CC(=C(C=C2)NCC)C)C3=C(C=C(C=C3)S(=O)(=O)O)S(=O)(=O)O)C

InChI

InChI=1S/C25H30N2O6S2/c1-5-26-22-11-7-18(13-16(22)3)25(19-8-12-23(27-6-2)17(4)14-19)21-10-9-20(34(28,29)30)15-24(21)35(31,32)33/h7-15,25-27H,5-6H2,1-4H3,(H,28,29,30)(H,31,32,33)

InChIKey

RTUBHMZPHXKJST-UHFFFAOYSA-N

Compound name

4-[bis[4-(ethylamino)-3-methylphenyl]methyl]benzene-1,3-disulfonic acid

Related CIDs

2D Structure

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]+	519.161816	219.0
[M+Na]+	541.143758	223.1
[M-H]-	517.147264	224.7
[M+NH4]+	536.188363	223.1
[M+K]+	557.117698	216.3
[M+H-H2O]+	501.151800	209.7
[M+HCOO]-	563.152741	226.6
[M+CH3COO]-	577.168391	243.0
[M+Na-2H]-	539.129206	220.2
[M]+	518.15399142	223.0
[M]-	518.15508858	223.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.161816

219.0

[M+Na]+

541.143758

223.1

[M-H]-

517.147264

224.7

[M+NH4]+

536.188363

223.1

[M+K]+

557.117698

216.3

[M+H-H2O]+

501.151800

209.7

[M+HCOO]-

563.152741

226.6

[M+CH3COO]-

577.168391

243.0

[M+Na-2H]-

539.129206

220.2

[M]+

518.15399142

223.0

[M]-

518.15508858

223.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

94166-75-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe