PubChemLite - 850594-34-2 (C52H36N2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2N(C3=CC=CC=C3C2=C1)C4=CC=C(C=C4)/C=C/C5=CC=C(C=C5)C6=CC=C(C=C6)/C=C/C7=CC=C(C=C7)N8C9=CC=CC=C9C1=CC=CC=C81

InChI

InChI=1S/C52H36N2/c1-5-13-49-45(9-1)46-10-2-6-14-50(46)53(49)43-33-25-39(26-34-43)19-17-37-21-29-41(30-22-37)42-31-23-38(24-32-42)18-20-40-27-35-44(36-28-40)54-51-15-7-3-11-47(51)48-12-4-8-16-52(48)54/h1-36H/b19-17+,20-18+

InChIKey

FNTXOILWZRIZJS-XPWSMXQVSA-N

Compound name

9-[4-[(E)-2-[4-[4-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]phenyl]phenyl]ethenyl]phenyl]carbazole

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]+	689.29512	273.0
[M+Na]+	711.27706	279.7
[M-H]-	687.28056	289.8
[M+NH4]+	706.32166	273.5
[M+K]+	727.25100	265.7
[M+H-H2O]+	671.28510	255.0
[M+HCOO]-	733.28604	286.7
[M+CH3COO]-	747.30169	275.7
[M+Na-2H]-	709.26251	267.8
[M]+	688.28729	272.7
[M]-	688.28839	272.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

689.29512

273.0

[M+Na]+

711.27706

279.7

[M-H]-

687.28056

289.8

[M+NH4]+

706.32166

273.5

[M+K]+

727.25100

265.7

[M+H-H2O]+

671.28510

255.0

[M+HCOO]-

733.28604

286.7

[M+CH3COO]-

747.30169

275.7

[M+Na-2H]-

709.26251

267.8

[M]+

688.28729

272.7

[M]-

688.28839

272.7

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

850594-34-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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