PubChemLite - Chembl206621 (C22H21F3N2O4S2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)CC3C(=O)NC4=C(S3)C=CC(=C4)C(F)(F)F

InChI

InChI=1S/C22H21F3N2O4S2/c1-2-31-21(30)18-12-5-3-4-6-14(12)33-20(18)27-17(28)10-16-19(29)26-13-9-11(22(23,24)25)7-8-15(13)32-16/h7-9,16H,2-6,10H2,1H3,(H,26,29)(H,27,28)

InChIKey

CETRVVOWXTWANO-UHFFFAOYSA-N

Compound name

ethyl 2-[[2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

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]+	499.09676	207.6
[M+Na]+	521.07870	212.1
[M-H]-	497.08220	207.2
[M+NH4]+	516.12330	216.5
[M+K]+	537.05264	205.4
[M+H-H2O]+	481.08674	199.3
[M+HCOO]-	543.08768	206.6
[M+CH3COO]-	557.10333	235.4
[M+Na-2H]-	519.06415	205.0
[M]+	498.08893	205.3
[M]-	498.09003	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.09676

207.6

[M+Na]+

521.07870

212.1

[M-H]-

497.08220

207.2

[M+NH4]+

516.12330

216.5

[M+K]+

537.05264

205.4

[M+H-H2O]+

481.08674

199.3

[M+HCOO]-

543.08768

206.6

[M+CH3COO]-

557.10333

235.4

[M+Na-2H]-

519.06415

205.0

[M]+

498.08893

205.3

[M]-

498.09003

205.3

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

Chembl206621

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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