PubChemLite - 3-[(e)-2-chloro-3,3,3-trifluoro-prop-1-enyl]-n-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]-2,2-dimethyl-cyclopropanecarboxamide (C16H18ClF3N4OS)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NC(=N1)NC(=S)NC(=O)C2C(C2(C)C)/C=C(\C(F)(F)F)/Cl)C

InChI

InChI=1S/C16H18ClF3N4OS/c1-7-5-8(2)22-13(21-7)24-14(26)23-12(25)11-9(15(11,3)4)6-10(17)16(18,19)20/h5-6,9,11H,1-4H3,(H2,21,22,23,24,25,26)/b10-6+

InChIKey

NQAVCWZRMPCFGK-UXBLZVDNSA-N

Compound name

3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-N-[(4,6-dimethylpyrimidin-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]+	407.09148	177.1
[M+Na]+	429.07342	186.1
[M-H]-	405.07692	178.0
[M+NH4]+	424.11802	184.0
[M+K]+	445.04736	178.6
[M+H-H2O]+	389.08146	169.0
[M+HCOO]-	451.08240	182.9
[M+CH3COO]-	465.09805	226.0
[M+Na-2H]-	427.05887	175.7
[M]+	406.08365	179.6
[M]-	406.08475	179.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.09148

177.1

[M+Na]+

429.07342

186.1

[M-H]-

405.07692

178.0

[M+NH4]+

424.11802

184.0

[M+K]+

445.04736

178.6

[M+H-H2O]+

389.08146

169.0

[M+HCOO]-

451.08240

182.9

[M+CH3COO]-

465.09805

226.0

[M+Na-2H]-

427.05887

175.7

[M]+

406.08365

179.6

[M]-

406.08475

179.6

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-dimethylpyrimidin-2-yl)carbamothioyl]-2,2-dimethyl-cyclopropanecarboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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