Ir-1061 (C44H34ClS2)

Structural Information

Molecular Formula

SMILES

C1CC(=C(/C(=C\C=C2C=C(SC(=C2)C3=CC=CC=C3)C4=CC=CC=C4)/C1)Cl)/C=C/C5=CC(=[S+]C(=C5)C6=CC=CC=C6)C7=CC=CC=C7

InChI

InChI=1S/C44H34ClS2/c45-44-38(26-24-32-28-40(34-14-5-1-6-15-34)46-41(29-32)35-16-7-2-8-17-35)22-13-23-39(44)27-25-33-30-42(36-18-9-3-10-19-36)47-43(31-33)37-20-11-4-12-21-37/h1-12,14-21,24-31H,13,22-23H2/q+1

InChIKey

LDGKYTBLPXFLOU-UHFFFAOYSA-N

Compound name

4-[(E)-2-[(3Z)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium

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]+	662.186276	267.8
[M+Na]+	684.168218	271.2
[M-H]-	660.171724	283.6
[M+NH4]+	679.212823	267.1
[M+K]+	700.142158	252.2
[M+H-H2O]+	644.176260	255.5
[M+HCOO]-	706.177201	269.5
[M+CH3COO]-	720.192851	269.4
[M+Na-2H]-	682.153666	262.7
[M]+	661.17845142	262.6
[M]-	661.17954858	262.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

662.186276

267.8

[M+Na]+

684.168218

271.2

[M-H]-

660.171724

283.6

[M+NH4]+

679.212823

267.1

[M+K]+

700.142158

252.2

[M+H-H2O]+

644.176260

255.5

[M+HCOO]-

706.177201

269.5

[M+CH3COO]-

720.192851

269.4

[M+Na-2H]-

682.153666

262.7

[M]+

661.17845142

262.6

[M]-

661.17954858

262.6

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

Ir-1061

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe