PubChemLite - Pmid25666693-compound-101 (C22H18FN3O3S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)N=C(S2)NC(=O)C3=CC=C(C=C3)C4=C(C=C(C=N4)C[C@@H](CO)O)F

InChI

InChI=1S/C22H18FN3O3S/c23-17-10-13(9-16(28)12-27)11-24-20(17)14-5-7-15(8-6-14)21(29)26-22-25-18-3-1-2-4-19(18)30-22/h1-8,10-11,16,27-28H,9,12H2,(H,25,26,29)/t16-/m0/s1

InChIKey

AMBUADZXQKAOQQ-INIZCTEOSA-N

Compound name

N-(1,3-benzothiazol-2-yl)-4-[5-[(2S)-2,3-dihydroxypropyl]-3-fluoropyridin-2-yl]benzamide

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]+	424.11258	195.5
[M+Na]+	446.09452	203.6
[M-H]-	422.09802	200.6
[M+NH4]+	441.13912	204.3
[M+K]+	462.06846	196.1
[M+H-H2O]+	406.10256	185.8
[M+HCOO]-	468.10350	208.8
[M+CH3COO]-	482.11915	203.9
[M+Na-2H]-	444.07997	195.9
[M]+	423.10475	198.0
[M]-	423.10585	198.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.11258

195.5

[M+Na]+

446.09452

203.6

[M-H]-

422.09802

200.6

[M+NH4]+

441.13912

204.3

[M+K]+

462.06846

196.1

[M+H-H2O]+

406.10256

185.8

[M+HCOO]-

468.10350

208.8

[M+CH3COO]-

482.11915

203.9

[M+Na-2H]-

444.07997

195.9

[M]+

423.10475

198.0

[M]-

423.10585

198.0

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

Pmid25666693-compound-101

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe