Moli001013 (C27H33N2O6S2)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=C(C=CC(=C3)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C27H32N2O6S2/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)25-19-24(36(30,31)32)17-18-26(25)37(33,34)35/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35)/p+1

InChIKey

YFKDCGWIINMRQY-UHFFFAOYSA-O

Compound name

[4-[[4-(diethylamino)phenyl]-(2,5-disulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium

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]+	546.185276	225.8
[M+Na]+	568.167218	226.8
[M-H]-	544.170724	233.1
[M+NH4]+	563.211823	229.0
[M+K]+	584.141158	215.8
[M+H-H2O]+	528.175260	218.4
[M+HCOO]-	590.176201	232.3
[M+CH3COO]-	604.191851	241.1
[M+Na-2H]-	566.152666	228.5
[M]+	545.17745142	227.2
[M]-	545.17854858	227.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.185276

225.8

[M+Na]+

568.167218

226.8

[M-H]-

544.170724

233.1

[M+NH4]+

563.211823

229.0

[M+K]+

584.141158

215.8

[M+H-H2O]+

528.175260

218.4

[M+HCOO]-

590.176201

232.3

[M+CH3COO]-

604.191851

241.1

[M+Na-2H]-

566.152666

228.5

[M]+

545.17745142

227.2

[M]-

545.17854858

227.2

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

Moli001013

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe