PubChemLite - 303033-71-8 (C20H19F3N2O4S2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(SC(=C1C)C)NC(=O)CC2C(=O)NC3=C(S2)C=CC(=C3)C(F)(F)F

InChI

InChI=1S/C20H19F3N2O4S2/c1-4-29-19(28)16-9(2)10(3)30-18(16)25-15(26)8-14-17(27)24-12-7-11(20(21,22)23)5-6-13(12)31-14/h5-7,14H,4,8H2,1-3H3,(H,24,27)(H,25,26)

InChIKey

NTYUSFDHFJNKEC-UHFFFAOYSA-N

Compound name

ethyl 4,5-dimethyl-2-[[2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiophene-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]+	473.08110	205.6
[M+Na]+	495.06304	210.3
[M+NH4]+	490.10764	208.2
[M+K]+	511.03698	205.1
[M-H]-	471.06654	202.0
[M+Na-2H]-	493.04849	204.7
[M]+	472.07327	205.5
[M]-	472.07437	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.08110

205.6

[M+Na]+

495.06304

210.3

[M+NH4]+

490.10764

208.2

[M+K]+

511.03698

205.1

[M-H]-

471.06654

202.0

[M+Na-2H]-

493.04849

204.7

[M]+

472.07327

205.5

[M]-

472.07437

205.5

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

303033-71-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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