PubChemLite - Einecs 244-148-6 (C27H34N2O6S2)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=CC=C(C=C1)C(C2=CC=C(C=C2)N(CC)CC)C3=C(C=C(C=C3)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C27H34N2O6S2/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-18-17-24(36(30,31)32)19-26(25)37(33,34)35/h9-19,27H,5-8H2,1-4H3,(H,30,31,32)(H,33,34,35)

InChIKey

RJKKOTYXWNWZTJ-UHFFFAOYSA-N

Compound name

4-[bis[4-(diethylamino)phenyl]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]+	547.19313	226.7
[M+Na]+	569.17507	228.6
[M-H]-	545.17857	234.2
[M+NH4]+	564.21967	230.4
[M+K]+	585.14901	224.3
[M+H-H2O]+	529.18311	216.5
[M+HCOO]-	591.18405	234.7
[M+CH3COO]-	605.19970	251.5
[M+Na-2H]-	567.16052	227.3
[M]+	546.18530	232.9
[M]-	546.18640	232.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.19313

226.7

[M+Na]+

569.17507

228.6

[M-H]-

545.17857

234.2

[M+NH4]+

564.21967

230.4

[M+K]+

585.14901

224.3

[M+H-H2O]+

529.18311

216.5

[M+HCOO]-

591.18405

234.7

[M+CH3COO]-

605.19970

251.5

[M+Na-2H]-

567.16052

227.3

[M]+

546.18530

232.9

[M]-

546.18640

232.9

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

Einecs 244-148-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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