139356-80-2 (C27H20Cl2N4O2S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1N2C(=O)C(C(=O)N(C2=S)C3=NC(=CS3)C4=CC=CC=C4)CNC5=C(C=CC(=C5)Cl)Cl

InChI

InChI=1S/C27H20Cl2N4O2S2/c1-16-7-5-6-10-23(16)32-24(34)19(14-30-21-13-18(28)11-12-20(21)29)25(35)33(27(32)36)26-31-22(15-37-26)17-8-3-2-4-9-17/h2-13,15,19,30H,14H2,1H3

InChIKey

ZJVFCLMBKUVSDO-UHFFFAOYSA-N

Compound name

5-[(2,5-dichloroanilino)methyl]-1-(2-methylphenyl)-3-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione

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]+	567.047746	230.3
[M+Na]+	589.029688	240.6
[M-H]-	565.033194	241.7
[M+NH4]+	584.074293	234.5
[M+K]+	605.003628	229.7
[M+H-H2O]+	549.037730	220.7
[M+HCOO]-	611.038671	229.5
[M+CH3COO]-	625.054321	236.6
[M+Na-2H]-	587.015136	223.6
[M]+	566.03992142	234.6
[M]-	566.04101858	234.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.047746

230.3

[M+Na]+

589.029688

240.6

[M-H]-

565.033194

241.7

[M+NH4]+

584.074293

234.5

[M+K]+

605.003628

229.7

[M+H-H2O]+

549.037730

220.7

[M+HCOO]-

611.038671

229.5

[M+CH3COO]-

625.054321

236.6

[M+Na-2H]-

587.015136

223.6

[M]+

566.03992142

234.6

[M]-

566.04101858

234.6

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

139356-80-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe