CID 2887315

N-{1-[(anilinocarbothioyl)amino]-2,2,2-trichloroethyl}-3,4,5-trimethoxybenzamide

Structural Information

Molecular Formula
C19H20Cl3N3O4S
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC2=CC=CC=C2
InChI
InChI=1S/C19H20Cl3N3O4S/c1-27-13-9-11(10-14(28-2)15(13)29-3)16(26)24-17(19(20,21)22)25-18(30)23-12-7-5-4-6-8-12/h4-10,17H,1-3H3,(H,24,26)(H2,23,25,30)
InChIKey
WKEJVIMYICDTEO-UHFFFAOYSA-N
Compound name
3,4,5-trimethoxy-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

491.02402 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.03130 205.0
[M+Na]+ 514.01324 209.8
[M-H]- 490.01674 210.3
[M+NH4]+ 509.05784 213.7
[M+K]+ 529.98718 204.6
[M+H-H2O]+ 474.02128 199.8
[M+HCOO]- 536.02222 207.9
[M+CH3COO]- 550.03787 237.4
[M+Na-2H]- 511.99869 204.3
[M]+ 491.02347 212.8
[M]- 491.02457 212.8
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

No patent data available for this compound.