CID 5717737

Sal003

Structural Information

Molecular Formula
C18H15Cl4N3OS
SMILES
C1=CC=C(C=C1)/C=C/C(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC2=CC=C(C=C2)Cl
InChI
InChI=1S/C18H15Cl4N3OS/c19-13-7-9-14(10-8-13)23-17(27)25-16(18(20,21)22)24-15(26)11-6-12-4-2-1-3-5-12/h1-11,16H,(H,24,26)(H2,23,25,27)/b11-6+
InChIKey
TVNBASWNLOIQML-IZZDOVSWSA-N
Compound name
(E)-3-phenyl-N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

80
Patents

460.969 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.97628 199.0
[M+Na]+ 483.95822 203.3
[M-H]- 459.96172 202.1
[M+NH4]+ 479.00282 208.4
[M+K]+ 499.93216 195.4
[M+H-H2O]+ 443.96626 194.6
[M+HCOO]- 505.96720 196.4
[M+CH3COO]- 519.98285 229.1
[M+Na-2H]- 481.94367 197.6
[M]+ 460.96845 200.4
[M]- 460.96955 200.4
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

patents stripe