PubChemLite - 3-[(e)-2-chloro-3,3,3-trifluoro-prop-1-enyl]-n-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]-2,2-dimethyl-cyclopropanecarboxamide (C16H18ClF3N4O3S)

Structural Information

Molecular Formula

SMILES

CC1(C(C1C(=O)NC(=S)NC2=NC(=CC(=N2)OC)OC)/C=C(\C(F)(F)F)/Cl)C

InChI

InChI=1S/C16H18ClF3N4O3S/c1-15(2)7(5-8(17)16(18,19)20)11(15)12(25)23-14(28)24-13-21-9(26-3)6-10(22-13)27-4/h5-7,11H,1-4H3,(H2,21,22,23,24,25,28)/b8-5+

InChIKey

PDZWMWIADVKZOV-VMPITWQZSA-N

Compound name

3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]-2,2-dimethylcyclopropane-1-carboxamide

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]+	439.08132	183.8
[M+Na]+	461.06326	192.3
[M-H]-	437.06676	184.6
[M+NH4]+	456.10786	189.2
[M+K]+	477.03720	185.7
[M+H-H2O]+	421.07130	175.6
[M+HCOO]-	483.07224	190.0
[M+CH3COO]-	497.08789	230.0
[M+Na-2H]-	459.04871	182.9
[M]+	438.07349	189.1
[M]-	438.07459	189.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.08132

183.8

[M+Na]+

461.06326

192.3

[M-H]-

437.06676

184.6

[M+NH4]+

456.10786

189.2

[M+K]+

477.03720

185.7

[M+H-H2O]+

421.07130

175.6

[M+HCOO]-

483.07224

190.0

[M+CH3COO]-

497.08789

230.0

[M+Na-2H]-

459.04871

182.9

[M]+

438.07349

189.1

[M]-

438.07459

189.1

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

3-[(e)-2-chloro-3,3,3-trifluoro-prop-1-enyl]-n-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]-2,2-dimethyl-cyclopropanecarboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe