PubChemLite - Tead-in-6 (C19H17F3N4O3S)

Structural Information

Molecular Formula

SMILES

CNS(=O)(=O)C1=CC(=C(N=C1)OC2=CC=C(C=C2)C(F)(F)F)C3=CN4CCCC4=N3

InChI

InChI=1S/C19H17F3N4O3S/c1-23-30(27,28)14-9-15(16-11-26-8-2-3-17(26)25-16)18(24-10-14)29-13-6-4-12(5-7-13)19(20,21)22/h4-7,9-11,23H,2-3,8H2,1H3

InChIKey

UNZNMUZYUKSBBZ-UHFFFAOYSA-N

Compound name

5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-N-methyl-6-[4-(trifluoromethyl)phenoxy]pyridine-3-sulfonamide

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]+	439.10463	198.6
[M+Na]+	461.08657	208.5
[M-H]-	437.09007	203.2
[M+NH4]+	456.13117	209.0
[M+K]+	477.06051	202.7
[M+H-H2O]+	421.09461	188.4
[M+HCOO]-	483.09555	209.7
[M+CH3COO]-	497.11120	224.9
[M+Na-2H]-	459.07202	199.3
[M]+	438.09680	199.9
[M]-	438.09790	199.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.10463

198.6

[M+Na]+

461.08657

208.5

[M-H]-

437.09007

203.2

[M+NH4]+

456.13117

209.0

[M+K]+

477.06051

202.7

[M+H-H2O]+

421.09461

188.4

[M+HCOO]-

483.09555

209.7

[M+CH3COO]-

497.11120

224.9

[M+Na-2H]-

459.07202

199.3

[M]+

438.09680

199.9

[M]-

438.09790

199.9

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

Tead-in-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe