CID 2887436

3,4,5-tri-meo-n-(2,2,2-tri-cl-1-(((3-nitroanilino)carbothioyl)amino)et)benzamide

Structural Information

Molecular Formula
C19H19Cl3N4O6S
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C19H19Cl3N4O6S/c1-30-13-7-10(8-14(31-2)15(13)32-3)16(27)24-17(19(20,21)22)25-18(33)23-11-5-4-6-12(9-11)26(28)29/h4-9,17H,1-3H3,(H,24,27)(H2,23,25,33)
InChIKey
YIKUMAHRRHOLDQ-UHFFFAOYSA-N
Compound name
3,4,5-trimethoxy-N-[2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.0091 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.01638 216.2
[M+Na]+ 558.99832 225.5
[M+NH4]+ 554.04292 220.1
[M+K]+ 574.97226 221.3
[M-H]- 535.00182 218.9
[M+Na-2H]- 556.98377 219.9
[M]+ 536.00855 219.1
[M]- 536.00965 219.1
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.