PubChemLite - Pyriprole (C18H10Cl2F5N5S)

Structural Information

Molecular Formula

SMILES

C1=CC=NC(=C1)CNC2=C(C(=NN2C3=C(C=C(C=C3Cl)C(F)(F)F)Cl)C#N)SC(F)F

InChI

InChI=1S/C18H10Cl2F5N5S/c19-11-5-9(18(23,24)25)6-12(20)14(11)30-16(28-8-10-3-1-2-4-27-10)15(31-17(21)22)13(7-26)29-30/h1-6,17,28H,8H2

InChIKey

MWMQNVGAHVXSPE-UHFFFAOYSA-N

Compound name

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethylsulfanyl)-5-(pyridin-2-ylmethylamino)pyrazole-3-carbonitrile

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]+	494.00270	197.0
[M+Na]+	515.98464	209.5
[M-H]-	491.98814	195.2
[M+NH4]+	511.02924	202.9
[M+K]+	531.95858	199.9
[M+H-H2O]+	475.99268	177.8
[M+HCOO]-	537.99362	195.0
[M+CH3COO]-	552.00927	202.5
[M+Na-2H]-	513.97009	192.7
[M]+	492.99487	192.6
[M]-	492.99597	192.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.00270

197.0

[M+Na]+

515.98464

209.5

[M-H]-

491.98814

195.2

[M+NH4]+

511.02924

202.9

[M+K]+

531.95858

199.9

[M+H-H2O]+

475.99268

177.8

[M+HCOO]-

537.99362

195.0

[M+CH3COO]-

552.00927

202.5

[M+Na-2H]-

513.97009

192.7

[M]+

492.99487

192.6

[M]-

492.99597

192.6

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

Pyriprole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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