PubChemLite - 130755-46-3 (C22H8Cl4F6N8S2)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)SSC3=C(N(N=C3C#N)C4=C(C=C(C=C4Cl)C(F)(F)F)Cl)N)N)Cl)C(F)(F)F

InChI

InChI=1S/C22H8Cl4F6N8S2/c23-9-1-7(21(27,28)29)2-10(24)15(9)39-19(35)17(13(5-33)37-39)41-42-18-14(6-34)38-40(20(18)36)16-11(25)3-8(4-12(16)26)22(30,31)32/h1-4H,35-36H2

InChIKey

KYWRZLCFDFEWBI-UHFFFAOYSA-N

Compound name

5-amino-4-[[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]disulfanyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]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]+	702.90444	223.2
[M+Na]+	724.88638	234.2
[M-H]-	700.88988	221.0
[M+NH4]+	719.93098	222.9
[M+K]+	740.86032	228.5
[M+H-H2O]+	684.89442	205.4
[M+HCOO]-	746.89536	210.0
[M+CH3COO]-	760.91101	222.8
[M+Na-2H]-	722.87183	214.1
[M]+	701.89661	216.3
[M]-	701.89771	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

702.90444

223.2

[M+Na]+

724.88638

234.2

[M-H]-

700.88988

221.0

[M+NH4]+

719.93098

222.9

[M+K]+

740.86032

228.5

[M+H-H2O]+

684.89442

205.4

[M+HCOO]-

746.89536

210.0

[M+CH3COO]-

760.91101

222.8

[M+Na-2H]-

722.87183

214.1

[M]+

701.89661

216.3

[M]-

701.89771

216.3

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

130755-46-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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