PubChemLite - Saflufenacil (C17H17ClF4N4O5S)

Structural Information

Molecular Formula

SMILES

CC(C)N(C)S(=O)(=O)NC(=O)C1=CC(=C(C=C1Cl)F)N2C(=O)C=C(N(C2=O)C)C(F)(F)F

InChI

InChI=1S/C17H17ClF4N4O5S/c1-8(2)25(4)32(30,31)23-15(28)9-5-12(11(19)6-10(9)18)26-14(27)7-13(17(20,21)22)24(3)16(26)29/h5-8H,1-4H3,(H,23,28)

InChIKey

GNHDVXLWBQYPJE-UHFFFAOYSA-N

Compound name

2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide

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]+	501.06172	203.2
[M+Na]+	523.04366	208.8
[M+NH4]+	518.08826	202.7
[M+K]+	539.01760	206.0
[M-H]-	499.04716	197.5
[M+Na-2H]-	521.02911	203.7
[M]+	500.05389	202.3
[M]-	500.05499	202.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.06172

203.2

[M+Na]+

523.04366

208.8

[M+NH4]+

518.08826

202.7

[M+K]+

539.01760

206.0

[M-H]-

499.04716

197.5

[M+Na-2H]-

521.02911

203.7

[M]+

500.05389

202.3

[M]-

500.05499

202.3

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

Saflufenacil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe