PubChemLite - 25305-97-9 (C37H36ClN2O6S2)

Structural Information

Molecular Formula

SMILES

CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)O)C=C3)C5=CC=CC=C5Cl

InChI

InChI=1S/C37H35ClN2O6S2/c1-3-39(25-27-9-7-11-33(23-27)47(41,42)43)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)38)30-17-21-32(22-18-30)40(4-2)26-28-10-8-12-34(24-28)48(44,45)46/h5-24H,3-4,25-26H2,1-2H3,(H-,41,42,43,44,45,46)/p+1

InChIKey

KZMRYBLIGYQPPP-UHFFFAOYSA-O

Compound name

[4-[(2-chlorophenyl)-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium

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]+	704.17763	260.8
[M+Na]+	726.15957	260.7
[M-H]-	702.16307	273.1
[M+NH4]+	721.20417	257.6
[M+K]+	742.13351	248.9
[M+H-H2O]+	686.16761	251.7
[M+HCOO]-	748.16855	262.6
[M+CH3COO]-	762.18420	265.7
[M+Na-2H]-	724.14502	264.1
[M]+	703.16980	263.4
[M]-	703.17090	263.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

704.17763

260.8

[M+Na]+

726.15957

260.7

[M-H]-

702.16307

273.1

[M+NH4]+

721.20417

257.6

[M+K]+

742.13351

248.9

[M+H-H2O]+

686.16761

251.7

[M+HCOO]-

748.16855

262.6

[M+CH3COO]-

762.18420

265.7

[M+Na-2H]-

724.14502

264.1

[M]+

703.16980

263.4

[M]-

703.17090

263.4

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

25305-97-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe