PubChemLite - Mls000050202 (C22H15Cl2N5O2S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)C2=NN3C(=NN=C3S2)C)NC(=O)C4=CC=C(O4)C5=C(C=C(C=C5)Cl)Cl

InChI

InChI=1S/C22H15Cl2N5O2S/c1-11-3-4-13(21-28-29-12(2)26-27-22(29)32-21)9-17(11)25-20(30)19-8-7-18(31-19)15-6-5-14(23)10-16(15)24/h3-10H,1-2H3,(H,25,30)

InChIKey

BXOPZBWVLFHRDN-UHFFFAOYSA-N

Compound name

5-(2,4-dichlorophenyl)-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-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]+	484.03963	213.6
[M+Na]+	506.02157	228.7
[M-H]-	482.02507	226.3
[M+NH4]+	501.06617	223.7
[M+K]+	521.99551	222.2
[M+H-H2O]+	466.02961	205.8
[M+HCOO]-	528.03055	222.9
[M+CH3COO]-	542.04620	224.3
[M+Na-2H]-	504.00702	208.5
[M]+	483.03180	226.5
[M]-	483.03290	226.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.03963

213.6

[M+Na]+

506.02157

228.7

[M-H]-

482.02507

226.3

[M+NH4]+

501.06617

223.7

[M+K]+

521.99551

222.2

[M+H-H2O]+

466.02961

205.8

[M+HCOO]-

528.03055

222.9

[M+CH3COO]-

542.04620

224.3

[M+Na-2H]-

504.00702

208.5

[M]+

483.03180

226.5

[M]-

483.03290

226.5

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

Mls000050202

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe