CID 16078341

(2s)-2-(4-chlorophenyl)-n-[(4,6-dichloropyrimidin-2-yl)carbamothioyl]-3-methyl-butanamide

Structural Information

Molecular Formula
C16H15Cl3N4OS
SMILES
CC(C)[C@@H](C1=CC=C(C=C1)Cl)C(=O)NC(=S)NC2=NC(=CC(=N2)Cl)Cl
InChI
InChI=1S/C16H15Cl3N4OS/c1-8(2)13(9-3-5-10(17)6-4-9)14(24)22-16(25)23-15-20-11(18)7-12(19)21-15/h3-8,13H,1-2H3,(H2,20,21,22,23,24,25)/t13-/m0/s1
InChIKey
MSTXMICYEIWGFQ-ZDUSSCGKSA-N
Compound name
(2S)-2-(4-chlorophenyl)-N-[(4,6-dichloropyrimidin-2-yl)carbamothioyl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

416.0032 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.01048 184.6
[M+Na]+ 438.99242 191.5
[M-H]- 414.99592 187.4
[M+NH4]+ 434.03702 194.0
[M+K]+ 454.96636 184.6
[M+H-H2O]+ 399.00046 178.3
[M+HCOO]- 461.00140 184.6
[M+CH3COO]- 475.01705 224.1
[M+Na-2H]- 436.97787 182.4
[M]+ 416.00265 188.5
[M]- 416.00375 188.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.