PubChemLite - Einecs 262-407-1 (C25H25N2O6S4)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=CC3=C2[N+](=C(S3)C=C4N(C5=CC=CC=C5S4)CCCS(=O)(=O)O)CCCS(=O)(=O)O

InChI

InChI=1S/C25H24N2O6S4/c28-36(29,30)15-5-13-26-20-9-3-4-10-21(20)34-23(26)17-24-27(14-6-16-37(31,32)33)25-19-8-2-1-7-18(19)11-12-22(25)35-24/h1-4,7-12,17H,5-6,13-16H2,(H-,28,29,30,31,32,33)/p+1

InChIKey

YDTLZANSZKVIOB-UHFFFAOYSA-O

Compound name

3-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic 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]+	578.06688	232.3
[M+Na]+	600.04882	239.9
[M-H]-	576.05232	234.0
[M+NH4]+	595.09342	238.9
[M+K]+	616.02276	226.0
[M+H-H2O]+	560.05686	232.4
[M+HCOO]-	622.05780	227.8
[M+CH3COO]-	636.07345	232.1
[M+Na-2H]-	598.03427	241.1
[M]+	577.05905	236.2
[M]-	577.06015	236.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.06688

232.3

[M+Na]+

600.04882

239.9

[M-H]-

576.05232

234.0

[M+NH4]+

595.09342

238.9

[M+K]+

616.02276

226.0

[M+H-H2O]+

560.05686

232.4

[M+HCOO]-

622.05780

227.8

[M+CH3COO]-

636.07345

232.1

[M+Na-2H]-

598.03427

241.1

[M]+

577.05905

236.2

[M]-

577.06015

236.2

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

Einecs 262-407-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe