PubChemLite - 2304631-25-0 (C19H22BCl2FN2O3)

Structural Information

Molecular Formula

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(N=C2)N)O[C@H](C)C3=C(C=CC(=C3Cl)F)Cl

InChI

InChI=1S/C19H22BCl2FN2O3/c1-10(15-12(21)6-7-13(23)16(15)22)26-14-8-11(9-25-17(14)24)20-27-18(2,3)19(4,5)28-20/h6-10H,1-5H3,(H2,24,25)/t10-/m1/s1

InChIKey

GIXNNVOMGTZNCH-SNVBAGLBSA-N

Compound name

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

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]+	427.11574	193.7
[M+Na]+	449.09768	205.1
[M-H]-	425.10118	202.3
[M+NH4]+	444.14228	207.3
[M+K]+	465.07162	201.2
[M+H-H2O]+	409.10572	186.9
[M+HCOO]-	471.10666	201.6
[M+CH3COO]-	485.12231	227.8
[M+Na-2H]-	447.08313	192.4
[M]+	426.10791	200.1
[M]-	426.10901	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.11574

193.7

[M+Na]+

449.09768

205.1

[M-H]-

425.10118

202.3

[M+NH4]+

444.14228

207.3

[M+K]+

465.07162

201.2

[M+H-H2O]+

409.10572

186.9

[M+HCOO]-

471.10666

201.6

[M+CH3COO]-

485.12231

227.8

[M+Na-2H]-

447.08313

192.4

[M]+

426.10791

200.1

[M]-

426.10901

200.1

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

2304631-25-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe