Carfentrazone-ethyl (C15H14Cl2F3N3O3)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C(CC1=CC(=C(C=C1Cl)F)N2C(=O)N(C(=N2)C)C(F)F)Cl

InChI

InChI=1S/C15H14Cl2F3N3O3/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23/h5-6,10,14H,3-4H2,1-2H3

InChIKey

MLKCGVHIFJBRCD-UHFFFAOYSA-N

Compound name

ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]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]+	412.043716	179.5
[M+Na]+	434.025658	191.4
[M-H]-	410.029164	179.1
[M+NH4]+	429.070263	189.9
[M+K]+	449.999598	185.0
[M+H-H2O]+	394.033700	169.3
[M+HCOO]-	456.034641	185.6
[M+CH3COO]-	470.050291	222.2
[M+Na-2H]-	432.011106	174.6
[M]+	411.03589142	184.6
[M]-	411.03698858	184.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.043716

179.5

[M+Na]+

434.025658

191.4

[M-H]-

410.029164

179.1

[M+NH4]+

429.070263

189.9

[M+K]+

449.999598

185.0

[M+H-H2O]+

394.033700

169.3

[M+HCOO]-

456.034641

185.6

[M+CH3COO]-

470.050291

222.2

[M+Na-2H]-

432.011106

174.6

[M]+

411.03589142

184.6

[M]-

411.03698858

184.6

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

Carfentrazone-ethyl

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe