PubChemLite - Einecs 242-853-3 (C24H26Cl2N3O4S)

Structural Information

Molecular Formula

SMILES

CCN1C2=CC(=C(C=C2N(C1=CC=CC3=[N+](C4=CC=CC=C4O3)CC)CCCS(=O)(=O)O)Cl)Cl

InChI

InChI=1S/C24H25Cl2N3O4S/c1-3-27-20-15-17(25)18(26)16-21(20)29(13-8-14-34(30,31)32)23(27)11-7-12-24-28(4-2)19-9-5-6-10-22(19)33-24/h5-7,9-12,15-16H,3-4,8,13-14H2,1-2H3/p+1

InChIKey

IMDXVKVCQNKAQT-UHFFFAOYSA-O

Compound name

3-[5,6-dichloro-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-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]+	523.10938	229.2
[M+Na]+	545.09132	240.2
[M-H]-	521.09482	234.1
[M+NH4]+	540.13592	237.4
[M+K]+	561.06526	227.2
[M+H-H2O]+	505.09936	225.4
[M+HCOO]-	567.10030	229.7
[M+CH3COO]-	581.11595	229.2
[M+Na-2H]-	543.07677	227.8
[M]+	522.10155	239.4
[M]-	522.10265	239.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.10938

229.2

[M+Na]+

545.09132

240.2

[M-H]-

521.09482

234.1

[M+NH4]+

540.13592

237.4

[M+K]+

561.06526

227.2

[M+H-H2O]+

505.09936

225.4

[M+HCOO]-

567.10030

229.7

[M+CH3COO]-

581.11595

229.2

[M+Na-2H]-

543.07677

227.8

[M]+

522.10155

239.4

[M]-

522.10265

239.4

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

Einecs 242-853-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe