PubChemLite - 132418-43-0 (C26H20ClF3N6OS)

Structural Information

Molecular Formula

SMILES

CC1=NN=C2N1C3=C(C4=C(S3)CN(CC4)C(=O)NC5=CC=C(C=C5)C(F)(F)F)C(=NC2)C6=CC=CC=C6Cl

InChI

InChI=1S/C26H20ClF3N6OS/c1-14-33-34-21-12-31-23(17-4-2-3-5-19(17)27)22-18-10-11-35(13-20(18)38-24(22)36(14)21)25(37)32-16-8-6-15(7-9-16)26(28,29)30/h2-9H,10-13H2,1H3,(H,32,37)

InChIKey

PBJRMMPBVMLDNV-UHFFFAOYSA-N

Compound name

9-(2-chlorophenyl)-3-methyl-N-[4-(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-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]+	557.11328	225.8
[M+Na]+	579.09522	238.3
[M-H]-	555.09872	231.5
[M+NH4]+	574.13982	232.3
[M+K]+	595.06916	232.9
[M+H-H2O]+	539.10326	213.0
[M+HCOO]-	601.10420	227.9
[M+CH3COO]-	615.11985	232.1
[M+Na-2H]-	577.08067	223.5
[M]+	556.10545	226.9
[M]-	556.10655	226.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.11328

225.8

[M+Na]+

579.09522

238.3

[M-H]-

555.09872

231.5

[M+NH4]+

574.13982

232.3

[M+K]+

595.06916

232.9

[M+H-H2O]+

539.10326

213.0

[M+HCOO]-

601.10420

227.9

[M+CH3COO]-

615.11985

232.1

[M+Na-2H]-

577.08067

223.5

[M]+

556.10545

226.9

[M]-

556.10655

226.9

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

132418-43-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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