PubChemLite - 693231-07-1 (C24H20FN3O4S2)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C(=O)NC2=CC3=C(C=C2)N=C(S3)SCC(=O)NC4=CC=CC=C4F)OC

InChI

InChI=1S/C24H20FN3O4S2/c1-31-19-10-7-14(11-20(19)32-2)23(30)26-15-8-9-18-21(12-15)34-24(28-18)33-13-22(29)27-17-6-4-3-5-16(17)25/h3-12H,13H2,1-2H3,(H,26,30)(H,27,29)

InChIKey

LRMLVVSJYYACIX-UHFFFAOYSA-N

Compound name

N-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide

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]+	498.09520	212.5
[M+Na]+	520.07714	220.2
[M-H]-	496.08064	220.5
[M+NH4]+	515.12174	220.9
[M+K]+	536.05108	213.2
[M+H-H2O]+	480.08518	202.9
[M+HCOO]-	542.08612	225.0
[M+CH3COO]-	556.10177	220.4
[M+Na-2H]-	518.06259	212.7
[M]+	497.08737	219.8
[M]-	497.08847	219.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.09520

212.5

[M+Na]+

520.07714

220.2

[M-H]-

496.08064

220.5

[M+NH4]+

515.12174

220.9

[M+K]+

536.05108

213.2

[M+H-H2O]+

480.08518

202.9

[M+HCOO]-

542.08612

225.0

[M+CH3COO]-

556.10177

220.4

[M+Na-2H]-

518.06259

212.7

[M]+

497.08737

219.8

[M]-

497.08847

219.8

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

693231-07-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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