PubChemLite - Nsc331920 (C28H20Cl4N6O4S2)

Structural Information

Molecular Formula

SMILES

CC1N=C(N2N1C(=NC2C)SC(=O)C3=C(ON=C3C4=C(C=CC=C4Cl)Cl)C)SC(=O)C5=C(ON=C5C6=C(C=CC=C6Cl)Cl)C

InChI

InChI=1S/C28H20Cl4N6O4S2/c1-11-19(23(35-41-11)21-15(29)7-5-8-16(21)30)25(39)43-27-33-13(3)38-28(34-14(4)37(27)38)44-26(40)20-12(2)42-36-24(20)22-17(31)9-6-10-18(22)32/h5-10,13-14H,1-4H3

InChIKey

NNPZCVVVNVWQBK-UHFFFAOYSA-N

Compound name

S-[7-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]sulfanyl-1,5-dimethyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazol-3-yl] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbothioate

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]+	708.98148	254.7
[M+Na]+	730.96342	268.1
[M-H]-	706.96692	267.1
[M+NH4]+	726.00802	256.3
[M+K]+	746.93736	266.4
[M+H-H2O]+	690.97146	250.2
[M+HCOO]-	752.97240	243.4
[M+CH3COO]-	766.98805	260.1
[M+Na-2H]-	728.94887	237.6
[M]+	707.97365	269.1
[M]-	707.97475	269.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

708.98148

254.7

[M+Na]+

730.96342

268.1

[M-H]-

706.96692

267.1

[M+NH4]+

726.00802

256.3

[M+K]+

746.93736

266.4

[M+H-H2O]+

690.97146

250.2

[M+HCOO]-

752.97240

243.4

[M+CH3COO]-

766.98805

260.1

[M+Na-2H]-

728.94887

237.6

[M]+

707.97365

269.1

[M]-

707.97475

269.1

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

Nsc331920

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe