PubChemLite - Tiafenacil (C19H18ClF4N3O5S)

Structural Information

Molecular Formula

SMILES

CC(C(=O)NCCC(=O)OC)SC1=C(C=C(C(=C1)N2C(=O)C=C(N(C2=O)C)C(F)(F)F)F)Cl

InChI

InChI=1S/C19H18ClF4N3O5S/c1-9(17(30)25-5-4-16(29)32-3)33-13-7-12(11(21)6-10(13)20)27-15(28)8-14(19(22,23)24)26(2)18(27)31/h6-9H,4-5H2,1-3H3,(H,25,30)

InChIKey

QPTPZPIXUPELRM-UHFFFAOYSA-N

Compound name

methyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylpropanoylamino]propanoate

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]+	512.06645	205.4
[M+Na]+	534.04839	215.2
[M-H]-	510.05189	205.5
[M+NH4]+	529.09299	210.9
[M+K]+	550.02233	208.9
[M+H-H2O]+	494.05643	194.2
[M+HCOO]-	556.05737	209.7
[M+CH3COO]-	570.07302	241.9
[M+Na-2H]-	532.03384	200.6
[M]+	511.05862	211.1
[M]-	511.05972	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.06645

205.4

[M+Na]+

534.04839

215.2

[M-H]-

510.05189

205.5

[M+NH4]+

529.09299

210.9

[M+K]+

550.02233

208.9

[M+H-H2O]+

494.05643

194.2

[M+HCOO]-

556.05737

209.7

[M+CH3COO]-

570.07302

241.9

[M+Na-2H]-

532.03384

200.6

[M]+

511.05862

211.1

[M]-

511.05972

211.1

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

Tiafenacil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe