PubChemLite - Ir-27 (C40H30ClO2)

Structural Information

Molecular Formula

SMILES

C1CC(=C(/C(=C/C=C/2\C=C(OC3=CC=CC=C32)C4=CC=CC=C4)/C1)Cl)/C=C/C5=CC(=[O+]C6=CC=CC=C65)C7=CC=CC=C7

InChI

InChI=1S/C40H30ClO2/c41-40-30(22-24-32-26-38(28-12-3-1-4-13-28)42-36-20-9-7-18-34(32)36)16-11-17-31(40)23-25-33-27-39(29-14-5-2-6-15-29)43-37-21-10-8-19-35(33)37/h1-10,12-15,18-27H,11,16-17H2/q+1

InChIKey

NGHXHFBNIDBWFH-UHFFFAOYSA-N

Compound name

4-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(2-phenylchromen-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-phenylchromenylium

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]+	578.20068	259.2
[M+Na]+	600.18262	263.3
[M-H]-	576.18612	273.8
[M+NH4]+	595.22722	260.1
[M+K]+	616.15656	248.9
[M+H-H2O]+	560.19066	245.3
[M+HCOO]-	622.19160	265.5
[M+CH3COO]-	636.20725	262.5
[M+Na-2H]-	598.16807	258.1
[M]+	577.19285	255.9
[M]-	577.19395	255.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.20068

259.2

[M+Na]+

600.18262

263.3

[M-H]-

576.18612

273.8

[M+NH4]+

595.22722

260.1

[M+K]+

616.15656

248.9

[M+H-H2O]+

560.19066

245.3

[M+HCOO]-

622.19160

265.5

[M+CH3COO]-

636.20725

262.5

[M+Na-2H]-

598.16807

258.1

[M]+

577.19285

255.9

[M]-

577.19395

255.9

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

Ir-27

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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