PubChemLite - 189264-25-3 (C23H28BF2N2)

Structural Information

Molecular Formula

SMILES

[B-]1(N2C(C(=C(C2=C(C3=C(C(=C(N31)C)CC)C)C4=CC=CC=C4)C)CC)C)(F)F

InChI

InChI=1S/C23H28BF2N2/c1-7-19-14(3)22-21(18-12-10-9-11-13-18)23-15(4)20(8-2)17(6)28(23)24(25,26)27(22)16(19)5/h9-13,16H,7-8H2,1-6H3/q-1

InChIKey

LHEDULLAOJEZKY-UHFFFAOYSA-N

Compound name

5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-8-phenyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraene

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]+	382.23863	192.0
[M+Na]+	404.22057	204.0
[M-H]-	380.22407	195.3
[M+NH4]+	399.26517	209.8
[M+K]+	420.19451	195.9
[M+H-H2O]+	364.22861	184.9
[M+HCOO]-	426.22955	207.0
[M+CH3COO]-	440.24520	224.5
[M+Na-2H]-	402.20602	186.8
[M]+	381.23080	192.1
[M]-	381.23190	192.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.23863

192.0

[M+Na]+

404.22057

204.0

[M-H]-

380.22407

195.3

[M+NH4]+

399.26517

209.8

[M+K]+

420.19451

195.9

[M+H-H2O]+

364.22861

184.9

[M+HCOO]-

426.22955

207.0

[M+CH3COO]-

440.24520

224.5

[M+Na-2H]-

402.20602

186.8

[M]+

381.23080

192.1

[M]-

381.23190

192.1

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

189264-25-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe