PubChemLite - 132418-44-1 (C26H20ClF3N6S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H20ClF3N6S2/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

RRPVRGSVMPMDBL-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-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]+	573.09038	214.1
[M+Na]+	595.07232	224.0
[M+NH4]+	590.11692	218.7
[M+K]+	611.04626	218.0
[M-H]-	571.07582	214.9
[M+Na-2H]-	593.05777	217.9
[M]+	572.08255	216.6
[M]-	572.08365	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.09038

214.1

[M+Na]+

595.07232

224.0

[M+NH4]+

590.11692

218.7

[M+K]+

611.04626

218.0

[M-H]-

571.07582

214.9

[M+Na-2H]-

593.05777

217.9

[M]+

572.08255

216.6

[M]-

572.08365

216.6

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

132418-44-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe