CID 2887204

3,4,5-trimethoxy-n-(2,2,2-trichloro-1-{[(2-methoxyanilino)carbothioyl]amino}ethyl)benzamide

Structural Information

Molecular Formula
C20H22Cl3N3O5S
SMILES
COC1=CC=CC=C1NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C2=CC(=C(C(=C2)OC)OC)OC
InChI
InChI=1S/C20H22Cl3N3O5S/c1-28-13-8-6-5-7-12(13)24-19(32)26-18(20(21,22)23)25-17(27)11-9-14(29-2)16(31-4)15(10-11)30-3/h5-10,18H,1-4H3,(H,25,27)(H2,24,26,32)
InChIKey
WDKRZKQOEIFHPP-UHFFFAOYSA-N
Compound name
3,4,5-trimethoxy-N-[2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

521.03455 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.04183 211.0
[M+Na]+ 544.02377 215.8
[M-H]- 520.02727 216.5
[M+NH4]+ 539.06837 218.7
[M+K]+ 559.99771 211.4
[M+H-H2O]+ 504.03181 205.8
[M+HCOO]- 566.03275 213.8
[M+CH3COO]- 580.04840 243.5
[M+Na-2H]- 542.00922 209.7
[M]+ 521.03400 220.9
[M]- 521.03510 220.9
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.