PubChemLite - Sx-682 (C19H14BF4N3O4S)

Structural Information

Molecular Formula

SMILES

B(C1=C(C=C(C=C1)OC(F)(F)F)CSC2=NC=C(C=N2)C(=O)NC3=CC=C(C=C3)F)(O)O

InChI

InChI=1S/C19H14BF4N3O4S/c21-13-1-3-14(4-2-13)27-17(28)12-8-25-18(26-9-12)32-10-11-7-15(31-19(22,23)24)5-6-16(11)20(29)30/h1-9,29-30H,10H2,(H,27,28)

InChIKey

SDUDZBCEHIZMFZ-UHFFFAOYSA-N

Compound name

[2-[[5-[(4-fluorophenyl)carbamoyl]pyrimidin-2-yl]sulfanylmethyl]-4-(trifluoromethoxy)phenyl]boronic acid

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]+	468.08071	196.6
[M+Na]+	490.06265	203.6
[M+NH4]+	485.10725	198.0
[M+K]+	506.03659	198.8
[M-H]-	466.06615	193.6
[M+Na-2H]-	488.04810	200.5
[M]+	467.07288	196.6
[M]-	467.07398	196.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.08071

196.6

[M+Na]+

490.06265

203.6

[M+NH4]+

485.10725

198.0

[M+K]+

506.03659

198.8

[M-H]-

466.06615

193.6

[M+Na-2H]-

488.04810

200.5

[M]+

467.07288

196.6

[M]-

467.07398

196.6

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

Sx-682

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe