CID 3002038

5-(3,5-dichlorophenylthio)-4-isopropyl-1-methyl-2-(n-methylthiocarbamoyl)oxymethyl-1h-imidazole

Structural Information

Molecular Formula
C16H19Cl2N3OS2
SMILES
CC(C)C1=C(N(C(=N1)COC(=S)NC)C)SC2=CC(=CC(=C2)Cl)Cl
InChI
InChI=1S/C16H19Cl2N3OS2/c1-9(2)14-15(24-12-6-10(17)5-11(18)7-12)21(4)13(20-14)8-22-16(23)19-3/h5-7,9H,8H2,1-4H3,(H,19,23)
InChIKey
XBGTXMAENOKHSS-UHFFFAOYSA-N
Compound name
O-[[5-(3,5-dichlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazol-2-yl]methyl] N-methylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

403.03467 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.04195 186.9
[M+Na]+ 426.02389 196.6
[M-H]- 402.02739 191.4
[M+NH4]+ 421.06849 200.0
[M+K]+ 441.99783 188.9
[M+H-H2O]+ 386.03193 181.2
[M+HCOO]- 448.03287 187.9
[M+CH3COO]- 462.04852 220.7
[M+Na-2H]- 424.00934 181.0
[M]+ 403.03412 194.8
[M]- 403.03522 194.8
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