448955-87-1 (C32H47B2NO4)

Structural Information

Molecular Formula

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)N(C4=C3C=C(C=C4)B5OC(C(O5)(C)C)(C)C)CC(CC)CCCC

InChI

InChI=1S/C32H47B2NO4/c1-11-13-14-22(12-2)21-35-27-17-15-23(33-36-29(3,4)30(5,6)37-33)19-25(27)26-20-24(16-18-28(26)35)34-38-31(7,8)32(9,10)39-34/h15-20,22H,11-14,21H2,1-10H3

InChIKey

GSIDPIRTFOJNFV-UHFFFAOYSA-N

Compound name

9-(2-ethylhexyl)-3,6-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	221.3
[M+Na]+	554.35836	231.3
[M-H]-	530.36186	234.6
[M+NH4]+	549.40296	236.7
[M+K]+	570.33230	230.2
[M+H-H2O]+	514.36640	217.5
[M+HCOO]-	576.36734	232.4
[M+CH3COO]-	590.38299	231.2
[M+Na-2H]-	552.34381	217.4
[M]+	531.36859	232.9
[M]-	531.36969	232.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.37642

221.3

[M+Na]+

554.35836

231.3

[M-H]-

530.36186

234.6

[M+NH4]+

549.40296

236.7

[M+K]+

570.33230

230.2

[M+H-H2O]+

514.36640

217.5

[M+HCOO]-

576.36734

232.4

[M+CH3COO]-

590.38299

231.2

[M+Na-2H]-

552.34381

217.4

[M]+

531.36859

232.9

[M]-

531.36969

232.9

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

448955-87-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe