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 212.5
[M+Na]+ 558.99832 214.2
[M-H]- 535.00182 216.9
[M+NH4]+ 554.04292 217.8
[M+K]+ 574.97226 206.7
[M+H-H2O]+ 519.00636 211.6
[M+HCOO]- 581.00730 216.0
[M+CH3COO]- 595.02295 238.8
[M+Na-2H]- 556.98377 213.7
[M]+ 536.00855 218.4
[M]- 536.00965 218.4
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.