PubChemLite - 132418-46-3 (C25H19Cl3N6OS)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H19Cl3N6OS/c1-13-31-32-20-11-29-23(14-5-2-3-6-16(14)26)21-15-9-10-33(12-19(15)36-24(21)34(13)20)25(35)30-18-8-4-7-17(27)22(18)28/h2-8H,9-12H2,1H3,(H,30,35)

InChIKey

XQTNMWVPAYTWIA-UHFFFAOYSA-N

Compound name

9-(2-chlorophenyl)-N-(2,3-dichlorophenyl)-3-methyl-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]+	557.04793	223.9
[M+Na]+	579.02987	238.1
[M-H]-	555.03337	230.7
[M+NH4]+	574.07447	231.5
[M+K]+	595.00381	233.9
[M+H-H2O]+	539.03791	211.9
[M+HCOO]-	601.03885	221.1
[M+CH3COO]-	615.05450	230.6
[M+Na-2H]-	577.01532	220.1
[M]+	556.04010	228.8
[M]-	556.04120	228.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.04793

223.9

[M+Na]+

579.02987

238.1

[M-H]-

555.03337

230.7

[M+NH4]+

574.07447

231.5

[M+K]+

595.00381

233.9

[M+H-H2O]+

539.03791

211.9

[M+HCOO]-

601.03885

221.1

[M+CH3COO]-

615.05450

230.6

[M+Na-2H]-

577.01532

220.1

[M]+

556.04010

228.8

[M]-

556.04120

228.8

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

132418-46-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe