CID 85109612

Herbamide a

Structural Information

Molecular Formula
C16H21Cl3N2OS
SMILES
CC(C)C(C1=NC=CS1)NC(=O)C=CC=CCC(C)C(Cl)(Cl)Cl
InChI
InChI=1S/C16H21Cl3N2OS/c1-11(2)14(15-20-9-10-23-15)21-13(22)8-6-4-5-7-12(3)16(17,18)19/h4-6,8-12,14H,7H2,1-3H3,(H,21,22)
InChIKey
RCVQKFJHXSGUHH-UHFFFAOYSA-N
Compound name
8,8,8-trichloro-7-methyl-N-[2-methyl-1-(1,3-thiazol-2-yl)propyl]octa-2,4-dienamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

394.044 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.05128 192.0
[M+Na]+ 417.03322 196.8
[M-H]- 393.03672 192.6
[M+NH4]+ 412.07782 205.4
[M+K]+ 433.00716 189.7
[M+H-H2O]+ 377.04126 187.2
[M+HCOO]- 439.04220 190.1
[M+CH3COO]- 453.05785 216.2
[M+Na-2H]- 415.01867 186.2
[M]+ 394.04345 196.0
[M]- 394.04455 196.0
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