PubChemLite - Einecs 245-615-7 (C27H33N2O6S4)

Structural Information

Molecular Formula

SMILES

CCC(=CC1=[N+](C2=C(S1)C=CC(=C2)C)CCCS(=O)(=O)O)C=C3N(C4=C(S3)C=CC(=C4)C)CCCS(=O)(=O)O

InChI

InChI=1S/C27H32N2O6S4/c1-4-21(17-26-28(11-5-13-38(30,31)32)22-15-19(2)7-9-24(22)36-26)18-27-29(12-6-14-39(33,34)35)23-16-20(3)8-10-25(23)37-27/h7-10,15-18H,4-6,11-14H2,1-3H3,(H-,30,31,32,33,34,35)/p+1

InChIKey

OCKFAYCPGGIZTF-UHFFFAOYSA-O

Compound name

3-[5-methyl-2-[2-[[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-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]+	610.12941	241.8
[M+Na]+	632.11135	247.2
[M-H]-	608.11485	242.2
[M+NH4]+	627.15595	246.3
[M+K]+	648.08529	232.4
[M+H-H2O]+	592.11939	241.0
[M+HCOO]-	654.12033	235.2
[M+CH3COO]-	668.13598	239.2
[M+Na-2H]-	630.09680	245.8
[M]+	609.12158	245.6
[M]-	609.12268	245.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

610.12941

241.8

[M+Na]+

632.11135

247.2

[M-H]-

608.11485

242.2

[M+NH4]+

627.15595

246.3

[M+K]+

648.08529

232.4

[M+H-H2O]+

592.11939

241.0

[M+HCOO]-

654.12033

235.2

[M+CH3COO]-

668.13598

239.2

[M+Na-2H]-

630.09680

245.8

[M]+

609.12158

245.6

[M]-

609.12268

245.6

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

Einecs 245-615-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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