PubChemLite - 1082549-89-0 (C36H31BN2O2)

Structural Information

Molecular Formula

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)N3C4=CC=CC=C4C5=CC=CC=C53)N6C7=CC=CC=C7C8=CC=CC=C86

InChI

InChI=1S/C36H31BN2O2/c1-35(2)36(3,4)41-37(40-35)24-21-25(38-31-17-9-5-13-27(31)28-14-6-10-18-32(28)38)23-26(22-24)39-33-19-11-7-15-29(33)30-16-8-12-20-34(30)39/h5-23H,1-4H3

InChIKey

ADMPYRNBAYKWOL-UHFFFAOYSA-N

Compound name

9-[3-carbazol-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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]+	535.25514	230.2
[M+Na]+	557.23708	243.8
[M-H]-	533.24058	247.6
[M+NH4]+	552.28168	243.2
[M+K]+	573.21102	236.7
[M+H-H2O]+	517.24512	218.3
[M+HCOO]-	579.24606	246.6
[M+CH3COO]-	593.26171	240.0
[M+Na-2H]-	555.22253	227.1
[M]+	534.24731	238.1
[M]-	534.24841	238.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.25514

230.2

[M+Na]+

557.23708

243.8

[M-H]-

533.24058

247.6

[M+NH4]+

552.28168

243.2

[M+K]+

573.21102

236.7

[M+H-H2O]+

517.24512

218.3

[M+HCOO]-

579.24606

246.6

[M+CH3COO]-

593.26171

240.0

[M+Na-2H]-

555.22253

227.1

[M]+

534.24731

238.1

[M]-

534.24841

238.1

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

1082549-89-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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