PubChemLite - 100991-90-0 (C19H14Cl2F7NO3)

Structural Information

Molecular Formula

SMILES

CC(C(C1=CC=C(C=C1)F)O)C(C(F)(F)F)(C(F)(F)F)OC(=O)NC2=CC(=C(C=C2)Cl)Cl

InChI

InChI=1S/C19H14Cl2F7NO3/c1-9(15(30)10-2-4-11(22)5-3-10)17(18(23,24)25,19(26,27)28)32-16(31)29-12-6-7-13(20)14(21)8-12/h2-9,15,30H,1H3,(H,29,31)

InChIKey

DYNXBYHYGGWRKH-UHFFFAOYSA-N

Compound name

[1,1,1-trifluoro-4-(4-fluorophenyl)-4-hydroxy-3-methyl-2-(trifluoromethyl)butan-2-yl] N-(3,4-dichlorophenyl)carbamate

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]+	508.03118	197.9
[M+Na]+	530.01312	206.2
[M-H]-	506.01662	194.5
[M+NH4]+	525.05772	205.3
[M+K]+	545.98706	199.1
[M+H-H2O]+	490.02116	186.9
[M+HCOO]-	552.02210	197.2
[M+CH3COO]-	566.03775	235.6
[M+Na-2H]-	527.99857	196.6
[M]+	507.02335	193.5
[M]-	507.02445	193.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.03118

197.9

[M+Na]+

530.01312

206.2

[M-H]-

506.01662

194.5

[M+NH4]+

525.05772

205.3

[M+K]+

545.98706

199.1

[M+H-H2O]+

490.02116

186.9

[M+HCOO]-

552.02210

197.2

[M+CH3COO]-

566.03775

235.6

[M+Na-2H]-

527.99857

196.6

[M]+

507.02335

193.5

[M]-

507.02445

193.5

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

100991-90-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe