PubChemLite - 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]+	519.16182	220.2
[M+Na]+	541.14376	229.6
[M+NH4]+	536.18836	223.6
[M+K]+	557.11770	222.0
[M-H]-	517.14726	223.2
[M+Na-2H]-	539.12921	226.1
[M]+	518.15399	223.1
[M]-	518.15509	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.16182

220.2

[M+Na]+

541.14376

229.6

[M+NH4]+

536.18836

223.6

[M+K]+

557.11770

222.0

[M-H]-

517.14726

223.2

[M+Na-2H]-

539.12921

226.1

[M]+

518.15399

223.1

[M]-

518.15509

223.1

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