CID 477328

Schembl8519038

Structural Information

Molecular Formula
C12H8Cl2N4O2S
SMILES
CN(CC#N)C(=O)OC1=NSN=C1C2=C(C=CC=C2Cl)Cl
InChI
InChI=1S/C12H8Cl2N4O2S/c1-18(6-5-15)12(19)20-11-10(16-21-17-11)9-7(13)3-2-4-8(9)14/h2-4H,6H2,1H3
InChIKey
HRPZTRPHKXOUQE-UHFFFAOYSA-N
Compound name
[4-(2,6-dichlorophenyl)-1,2,5-thiadiazol-3-yl] N-(cyanomethyl)-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

341.9745 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.98178 176.1
[M+Na]+ 364.96372 188.1
[M-H]- 340.96722 180.8
[M+NH4]+ 360.00832 189.4
[M+K]+ 380.93766 182.9
[M+H-H2O]+ 324.97176 162.3
[M+HCOO]- 386.97270 182.7
[M+CH3COO]- 400.98835 217.7
[M+Na-2H]- 362.94917 174.8
[M]+ 341.97395 178.2
[M]- 341.97505 178.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe