PubChemLite - Xct790 (C23H13F9N4O3S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)/C=C(\C#N)/C(=O)NC2=NN=C(S2)C(F)(F)F)OCC3=C(C=C(C=C3)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C23H13F9N4O3S/c1-38-17-7-11(6-13(9-33)18(37)34-20-36-35-19(40-20)23(30,31)32)2-5-16(17)39-10-12-3-4-14(21(24,25)26)8-15(12)22(27,28)29/h2-8H,10H2,1H3,(H,34,36,37)/b13-6+

InChIKey

HQFNFOOGGLSBBT-AWNIVKPZSA-N

Compound name

(E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

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]+	597.06374	225.1
[M+Na]+	619.04568	233.5
[M-H]-	595.04918	219.9
[M+NH4]+	614.09028	226.0
[M+K]+	635.01962	226.9
[M+H-H2O]+	579.05372	202.8
[M+HCOO]-	641.05466	224.6
[M+CH3COO]-	655.07031	257.1
[M+Na-2H]-	617.03113	220.1
[M]+	596.05591	213.9
[M]-	596.05701	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.06374

225.1

[M+Na]+

619.04568

233.5

[M-H]-

595.04918

219.9

[M+NH4]+

614.09028

226.0

[M+K]+

635.01962

226.9

[M+H-H2O]+

579.05372

202.8

[M+HCOO]-

641.05466

224.6

[M+CH3COO]-

655.07031

257.1

[M+Na-2H]-

617.03113

220.1

[M]+

596.05591

213.9

[M]-

596.05701

213.9

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

Xct790

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe