PubChemLite - 2156642-70-3 (C31H30BF2N4O2)

Structural Information

Molecular Formula

SMILES

[B-]1(N2C(C=C(C2=C(C3=C(C=C(N31)C)C)C4=CC(=C(C=C4)OCC5=CC=CC=N5)OCC6=CC=CC=N6)C)C)(F)F

InChI

InChI=1S/C31H30BF2N4O2/c1-20-15-22(3)37-30(20)29(31-21(2)16-23(4)38(31)32(37,33)34)24-11-12-27(39-18-25-9-5-7-13-35-25)28(17-24)40-19-26-10-6-8-14-36-26/h5-17,22H,18-19H2,1-4H3/q-1

InChIKey

IJCTVTPIIOGDHP-UHFFFAOYSA-N

Compound name

8-[3,4-bis(pyridin-2-ylmethoxy)phenyl]-2,2-difluoro-4,6,10,12-tetramethyl-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]+	540.25028	231.4
[M+Na]+	562.23222	240.7
[M-H]-	538.23572	238.0
[M+NH4]+	557.27682	237.8
[M+K]+	578.20616	231.1
[M+H-H2O]+	522.24026	217.8
[M+HCOO]-	584.24120	243.1
[M+CH3COO]-	598.25685	237.4
[M+Na-2H]-	560.21767	225.5
[M]+	539.24245	231.9
[M]-	539.24355	231.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.25028

231.4

[M+Na]+

562.23222

240.7

[M-H]-

538.23572

238.0

[M+NH4]+

557.27682

237.8

[M+K]+

578.20616

231.1

[M+H-H2O]+

522.24026

217.8

[M+HCOO]-

584.24120

243.1

[M+CH3COO]-

598.25685

237.4

[M+Na-2H]-

560.21767

225.5

[M]+

539.24245

231.9

[M]-

539.24355

231.9

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

2156642-70-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe