2-[(4-cyano-3-{[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl}-5-isothiazolyl)sulfanyl]-n-(2-fluorophenyl)acetamide (C20H14F2N4O2S3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)NC(=O)CSC2=C(C(=NS2)SCC(=O)NC3=CC=CC=C3F)C#N)F

InChI

InChI=1S/C20H14F2N4O2S3/c21-13-5-1-3-7-15(13)24-17(27)10-29-19-12(9-23)20(31-26-19)30-11-18(28)25-16-8-4-2-6-14(16)22/h1-8H,10-11H2,(H,24,27)(H,25,28)

InChIKey

NOQSHQYBKHDJTD-UHFFFAOYSA-N

Compound name

2-[[4-cyano-3-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2-thiazol-5-yl]sulfanyl]-N-(2-fluorophenyl)acetamide

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]+	477.031976	213.0
[M+Na]+	499.013918	222.2
[M-H]-	475.017424	216.6
[M+NH4]+	494.058523	220.4
[M+K]+	514.987858	213.2
[M+H-H2O]+	459.021960	197.3
[M+HCOO]-	521.022901	215.6
[M+CH3COO]-	535.038551	218.0
[M+Na-2H]-	496.999366	209.6
[M]+	476.02415142	208.8
[M]-	476.02524858	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.031976

213.0

[M+Na]+

499.013918

222.2

[M-H]-

475.017424

216.6

[M+NH4]+

494.058523

220.4

[M+K]+

514.987858

213.2

[M+H-H2O]+

459.021960

197.3

[M+HCOO]-

521.022901

215.6

[M+CH3COO]-

535.038551

218.0

[M+Na-2H]-

496.999366

209.6

[M]+

476.02415142

208.8

[M]-

476.02524858

208.8

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

2-[(4-cyano-3-{[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl}-5-isothiazolyl)sulfanyl]-n-(2-fluorophenyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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