PubChemLite - Schembl23536959 (C18H15ClFN3O3S)

Structural Information

Molecular Formula

SMILES

CN(C1COCC2=C1C3=C(C(=O)N2)SC=C3)C(=O)NC4=CC(=C(C=C4)F)Cl

InChI

InChI=1S/C18H15ClFN3O3S/c1-23(18(25)21-9-2-3-12(20)11(19)6-9)14-8-26-7-13-15(14)10-4-5-27-16(10)17(24)22-13/h2-6,14H,7-8H2,1H3,(H,21,25)(H,22,24)

InChIKey

ZDZHQKJBMWEWHF-UHFFFAOYSA-N

Compound name

3-(3-chloro-4-fluorophenyl)-1-methyl-1-(7-oxo-11-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-13-yl)urea

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]+	408.05794	188.6
[M+Na]+	430.03988	198.6
[M-H]-	406.04338	196.0
[M+NH4]+	425.08448	201.8
[M+K]+	446.01382	193.4
[M+H-H2O]+	390.04792	181.3
[M+HCOO]-	452.04886	198.8
[M+CH3COO]-	466.06451	198.8
[M+Na-2H]-	428.02533	190.5
[M]+	407.05011	193.5
[M]-	407.05121	193.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.05794

188.6

[M+Na]+

430.03988

198.6

[M-H]-

406.04338

196.0

[M+NH4]+

425.08448

201.8

[M+K]+

446.01382

193.4

[M+H-H2O]+

390.04792

181.3

[M+HCOO]-

452.04886

198.8

[M+CH3COO]-

466.06451

198.8

[M+Na-2H]-

428.02533

190.5

[M]+

407.05011

193.5

[M]-

407.05121

193.5

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

Schembl23536959

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe