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	214.3
[M+Na]+	579.09522	224.2
[M+NH4]+	574.13982	218.2
[M+K]+	595.06916	220.2
[M-H]-	555.09872	214.5
[M+Na-2H]-	577.08067	217.9
[M]+	556.10545	216.2
[M]-	556.10655	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.11328

214.3

[M+Na]+

579.09522

224.2

[M+NH4]+

574.13982

218.2

[M+K]+

595.06916

220.2

[M-H]-

555.09872

214.5

[M+Na-2H]-

577.08067

217.9

[M]+

556.10545

216.2

[M]-

556.10655

216.2

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

Literature stripe

Patent stripe