PubChemLite - Schembl24462268 (C23H21ClN2O4S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)C1(CC1)C2=CC=C(O2)C(=O)NC34CC(C3)(C4)C5=NC(=CS5)C6=CC=C(C=C6)Cl

InChI

InChI=1S/C23H21ClN2O4S2/c1-32(28,29)23(8-9-23)18-7-6-17(30-18)19(27)26-22-11-21(12-22,13-22)20-25-16(10-31-20)14-2-4-15(24)5-3-14/h2-7,10H,8-9,11-13H2,1H3,(H,26,27)

InChIKey

XQAPGQPOTJHTGP-UHFFFAOYSA-N

Compound name

N-[3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-5-(1-methylsulfonylcyclopropyl)furan-2-carboxamide

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]+	489.07042	183.1
[M+Na]+	511.05236	184.6
[M-H]-	487.05586	191.9
[M+NH4]+	506.09696	178.6
[M+K]+	527.02630	189.8
[M+H-H2O]+	471.06040	169.6
[M+HCOO]-	533.06134	184.2
[M+CH3COO]-	547.07699	188.2
[M+Na-2H]-	509.03781	186.5
[M]+	488.06259	213.8
[M]-	488.06369	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.07042

183.1

[M+Na]+

511.05236

184.6

[M-H]-

487.05586

191.9

[M+NH4]+

506.09696

178.6

[M+K]+

527.02630

189.8

[M+H-H2O]+

471.06040

169.6

[M+HCOO]-

533.06134

184.2

[M+CH3COO]-

547.07699

188.2

[M+Na-2H]-

509.03781

186.5

[M]+

488.06259

213.8

[M]-

488.06369

213.8

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

Schembl24462268

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe