PubChemLite - 2171334-43-1 (C52H40B2N2)

Structural Information

Molecular Formula

SMILES

B1(C2=CC=CC=C2B(C3=CC=CC=C31)C4=C(C=C(C=C4C)N5C6=CC=CC=C6C7=CC=CC=C75)C)C8=C(C=C(C=C8C)N9C1=CC=CC=C1C1=CC=CC=C19)C

InChI

InChI=1S/C52H40B2N2/c1-33-29-37(55-47-25-13-5-17-39(47)40-18-6-14-26-48(40)55)30-34(2)51(33)53-43-21-9-11-23-45(43)54(46-24-12-10-22-44(46)53)52-35(3)31-38(32-36(52)4)56-49-27-15-7-19-41(49)42-20-8-16-28-50(42)56/h5-32H,1-4H3

InChIKey

BJZXPEXGZYZDDL-UHFFFAOYSA-N

Compound name

9-[4-[10-(4-carbazol-9-yl-2,6-dimethylphenyl)boranthren-5-yl]-3,5-dimethylphenyl]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]+	715.34505	278.5
[M+Na]+	737.32699	286.4
[M-H]-	713.33049	294.7
[M+NH4]+	732.37159	280.4
[M+K]+	753.30093	274.0
[M+H-H2O]+	697.33503	259.3
[M+HCOO]-	759.33597	287.6
[M+CH3COO]-	773.35162	280.9
[M+Na-2H]-	735.31244	270.4
[M]+	714.33722	279.9
[M]-	714.33832	279.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

715.34505

278.5

[M+Na]+

737.32699

286.4

[M-H]-

713.33049

294.7

[M+NH4]+

732.37159

280.4

[M+K]+

753.30093

274.0

[M+H-H2O]+

697.33503

259.3

[M+HCOO]-

759.33597

287.6

[M+CH3COO]-

773.35162

280.9

[M+Na-2H]-

735.31244

270.4

[M]+

714.33722

279.9

[M]-

714.33832

279.9

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

2171334-43-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe