PubChemLite - Nsc684714 (C24H21Cl2N2S2)

Structural Information

Molecular Formula

SMILES

CCN\1C2=C(C=CC(=C2)Cl)S/C1=C\C#C/C(=C\C3=[N+](C4=C(S3)C=CC(=C4)Cl)CC)/C

InChI

InChI=1S/C24H21Cl2N2S2/c1-4-27-19-14-17(25)9-11-21(19)29-23(27)8-6-7-16(3)13-24-28(5-2)20-15-18(26)10-12-22(20)30-24/h8-15H,4-5H2,1-3H3/q+1

InChIKey

OXXOTLCWNYNVQB-UHFFFAOYSA-N

Compound name

(2Z)-5-chloro-2-[(Z)-5-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)-4-methylpent-4-en-2-ynylidene]-3-ethyl-1,3-benzothiazole

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]+	472.05958	224.8
[M+Na]+	494.04152	239.7
[M-H]-	470.04502	229.1
[M+NH4]+	489.08612	237.7
[M+K]+	510.01546	222.3
[M+H-H2O]+	454.04956	216.1
[M+HCOO]-	516.05050	220.2
[M+CH3COO]-	530.06615	231.1
[M+Na-2H]-	492.02697	218.3
[M]+	471.05175	225.9
[M]-	471.05285	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.05958

224.8

[M+Na]+

494.04152

239.7

[M-H]-

470.04502

229.1

[M+NH4]+

489.08612

237.7

[M+K]+

510.01546

222.3

[M+H-H2O]+

454.04956

216.1

[M+HCOO]-

516.05050

220.2

[M+CH3COO]-

530.06615

231.1

[M+Na-2H]-

492.02697

218.3

[M]+

471.05175

225.9

[M]-

471.05285

225.9

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

Nsc684714

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe