PubChemLite - 9-n-octyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (C32H47B2NO4)

Structural Information

Molecular Formula

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C4=C(N3CCCCCCCC)C=C(C=C4)B5OC(C(O5)(C)C)(C)C

InChI

InChI=1S/C32H47B2NO4/c1-10-11-12-13-14-15-20-35-27-21-23(33-36-29(2,3)30(4,5)37-33)16-18-25(27)26-19-17-24(22-28(26)35)34-38-31(6,7)32(8,9)39-34/h16-19,21-22H,10-15,20H2,1-9H3

InChIKey

XVVSDGVWSRLSDI-UHFFFAOYSA-N

Compound name

9-octyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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]+	532.37642	221.2
[M+Na]+	554.35836	231.5
[M-H]-	530.36186	234.4
[M+NH4]+	549.40296	236.6
[M+K]+	570.33230	229.8
[M+H-H2O]+	514.36640	216.9
[M+HCOO]-	576.36734	233.3
[M+CH3COO]-	590.38299	231.2
[M+Na-2H]-	552.34381	218.2
[M]+	531.36859	233.3
[M]-	531.36969	233.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.37642

221.2

[M+Na]+

554.35836

231.5

[M-H]-

530.36186

234.4

[M+NH4]+

549.40296

236.6

[M+K]+

570.33230

229.8

[M+H-H2O]+

514.36640

216.9

[M+HCOO]-

576.36734

233.3

[M+CH3COO]-

590.38299

231.2

[M+Na-2H]-

552.34381

218.2

[M]+

531.36859

233.3

[M]-

531.36969

233.3

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

9-n-octyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe