132418-41-8 (C26H20ClF3N6S2)

Structural Information

Molecular Formula

SMILES

CC1=NN=C2N1C3=C(C4=C(S3)CN(CC4)C(=S)NC5=CC=CC=C5C(F)(F)F)C(=NC2)C6=CC=CC=C6Cl

InChI

InChI=1S/C26H20ClF3N6S2/c1-14-33-34-21-12-31-23(15-6-2-4-8-18(15)27)22-16-10-11-35(13-20(16)38-24(22)36(14)21)25(37)32-19-9-5-3-7-17(19)26(28,29)30/h2-9H,10-13H2,1H3,(H,32,37)

InChIKey

DKVGBSBKMLMZPA-UHFFFAOYSA-N

Compound name

9-(2-chlorophenyl)-3-methyl-N-[2-(trifluoromethyl)phenyl]-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide

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]+	573.090376	226.4
[M+Na]+	595.072318	239.2
[M-H]-	571.075824	231.5
[M+NH4]+	590.116923	233.1
[M+K]+	611.046258	233.3
[M+H-H2O]+	555.080360	215.7
[M+HCOO]-	617.081301	224.3
[M+CH3COO]-	631.096951	232.3
[M+Na-2H]-	593.057766	223.5
[M]+	572.08255142	227.7
[M]-	572.08364858	227.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.090376

226.4

[M+Na]+

595.072318

239.2

[M-H]-

571.075824

231.5

[M+NH4]+

590.116923

233.1

[M+K]+

611.046258

233.3

[M+H-H2O]+

555.080360

215.7

[M+HCOO]-

617.081301

224.3

[M+CH3COO]-

631.096951

232.3

[M+Na-2H]-

593.057766

223.5

[M]+

572.08255142

227.7

[M]-

572.08364858

227.7

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

132418-41-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe