PubChemLite - 3-amino-n-[2-chloro-5-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5h-cyclohepta[b]thieno[3,2-e]pyridine-2-carboxamide (C20H17ClF3N3OS)

Structural Information

Molecular Formula

SMILES

C1CCC2=CC3=C(N=C2CC1)SC(=C3N)C(=O)NC4=C(C=CC(=C4)C(F)(F)F)Cl

InChI

InChI=1S/C20H17ClF3N3OS/c21-13-7-6-11(20(22,23)24)9-15(13)26-18(28)17-16(25)12-8-10-4-2-1-3-5-14(10)27-19(12)29-17/h6-9H,1-5,25H2,(H,26,28)

InChIKey

IMUMOSZQRGHLJR-UHFFFAOYSA-N

Compound name

6-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-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]+	440.08058	194.8
[M+Na]+	462.06252	204.1
[M-H]-	438.06602	199.4
[M+NH4]+	457.10712	207.5
[M+K]+	478.03646	201.0
[M+H-H2O]+	422.07056	186.3
[M+HCOO]-	484.07150	201.8
[M+CH3COO]-	498.08715	203.2
[M+Na-2H]-	460.04797	194.8
[M]+	439.07275	192.0
[M]-	439.07385	192.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.08058

194.8

[M+Na]+

462.06252

204.1

[M-H]-

438.06602

199.4

[M+NH4]+

457.10712

207.5

[M+K]+

478.03646

201.0

[M+H-H2O]+

422.07056

186.3

[M+HCOO]-

484.07150

201.8

[M+CH3COO]-

498.08715

203.2

[M+Na-2H]-

460.04797

194.8

[M]+

439.07275

192.0

[M]-

439.07385

192.0

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

3-amino-n-[2-chloro-5-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5h-cyclohepta[b]thieno[3,2-e]pyridine-2-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe