PubChemLite - Ir 676 iodide (C35H35N2)

Structural Information

Molecular Formula

SMILES

CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)C)/C=C/C=C/C=C\4/C(C5=C(N4C)C=CC6=CC=CC=C65)(C)C)C

InChI

InChI=1S/C35H35N2/c1-34(2)30(36(5)28-22-20-24-14-10-12-16-26(24)32(28)34)18-8-7-9-19-31-35(3,4)33-27-17-13-11-15-25(27)21-23-29(33)37(31)6/h7-23H,1-6H3/q+1

InChIKey

ZBKIEXOQKDKCAE-UHFFFAOYSA-N

Compound name

(2Z)-1,1,3-trimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole

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]+	484.28731	233.9
[M+Na]+	506.26925	245.5
[M-H]-	482.27275	242.5
[M+NH4]+	501.31385	250.4
[M+K]+	522.24319	227.7
[M+H-H2O]+	466.27729	224.1
[M+HCOO]-	528.27823	248.1
[M+CH3COO]-	542.29388	241.6
[M+Na-2H]-	504.25470	232.8
[M]+	483.27948	236.7
[M]-	483.28058	236.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.28731

233.9

[M+Na]+

506.26925

245.5

[M-H]-

482.27275

242.5

[M+NH4]+

501.31385

250.4

[M+K]+

522.24319

227.7

[M+H-H2O]+

466.27729

224.1

[M+HCOO]-

528.27823

248.1

[M+CH3COO]-

542.29388

241.6

[M+Na-2H]-

504.25470

232.8

[M]+

483.27948

236.7

[M]-

483.28058

236.7

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

Ir 676 iodide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe