618441-57-9 (C26H20Cl2N6OS2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=CSC(=N2)NC(=O)CSC3=NN=C(N3C4=CC=C(C=C4)Cl)CNC5=CC=C(C=C5)Cl

InChI

InChI=1S/C26H20Cl2N6OS2/c27-18-6-10-20(11-7-18)29-14-23-32-33-26(34(23)21-12-8-19(28)9-13-21)37-16-24(35)31-25-30-22(15-36-25)17-4-2-1-3-5-17/h1-13,15,29H,14,16H2,(H,30,31,35)

InChIKey

OSSURXWBECMZGC-UHFFFAOYSA-N

Compound name

2-[[5-[(4-chloroanilino)methyl]-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide

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]+	567.058976	222.4
[M+Na]+	589.040918	233.2
[M-H]-	565.044424	234.2
[M+NH4]+	584.085523	227.2
[M+K]+	605.014858	223.1
[M+H-H2O]+	549.048960	213.2
[M+HCOO]-	611.049901	227.1
[M+CH3COO]-	625.065551	229.8
[M+Na-2H]-	587.026366	220.0
[M]+	566.05115142	230.7
[M]-	566.05224858	230.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.058976

222.4

[M+Na]+

589.040918

233.2

[M-H]-

565.044424

234.2

[M+NH4]+

584.085523

227.2

[M+K]+

605.014858

223.1

[M+H-H2O]+

549.048960

213.2

[M+HCOO]-

611.049901

227.1

[M+CH3COO]-

625.065551

229.8

[M+Na-2H]-

587.026366

220.0

[M]+

566.05115142

230.7

[M]-

566.05224858

230.7

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

618441-57-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe