CID 2887458

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

Structural Information

Molecular Formula
C23H22Cl3N3O4S
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C23H22Cl3N3O4S/c1-31-17-11-14(12-18(32-2)19(17)33-3)20(30)28-21(23(24,25)26)29-22(34)27-16-10-6-8-13-7-4-5-9-15(13)16/h4-12,21H,1-3H3,(H,28,30)(H2,27,29,34)
InChIKey
XHANDBONSVZZSU-UHFFFAOYSA-N
Compound name
3,4,5-trimethoxy-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

541.0397 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.04698 215.8
[M+Na]+ 564.02892 221.0
[M-H]- 540.03242 221.6
[M+NH4]+ 559.07352 223.7
[M+K]+ 580.00286 215.8
[M+H-H2O]+ 524.03696 210.5
[M+HCOO]- 586.03790 217.3
[M+CH3COO]- 600.05355 247.6
[M+Na-2H]- 562.01437 216.7
[M]+ 541.03915 225.0
[M]- 541.04025 225.0
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

No patent data available for this compound.