CID 2887360

3,4,5-trimethoxy-n-(2,2,2-tri-cl-1-((4-morpholinylcarbothioyl)amino)et)benzamide

Structural Information

Molecular Formula
C17H22Cl3N3O5S
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)NC(C(Cl)(Cl)Cl)NC(=S)N2CCOCC2
InChI
InChI=1S/C17H22Cl3N3O5S/c1-25-11-8-10(9-12(26-2)13(11)27-3)14(24)21-15(17(18,19)20)22-16(29)23-4-6-28-7-5-23/h8-9,15H,4-7H2,1-3H3,(H,21,24)(H,22,29)
InChIKey
RQZMTKFNSXYMJZ-UHFFFAOYSA-N
Compound name
3,4,5-trimethoxy-N-[2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

485.03458 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.04186 201.2
[M+Na]+ 508.02380 204.6
[M-H]- 484.02730 205.4
[M+NH4]+ 503.06840 207.8
[M+K]+ 523.99774 202.0
[M+H-H2O]+ 468.03184 195.8
[M+HCOO]- 530.03278 197.9
[M+CH3COO]- 544.04843 232.9
[M+Na-2H]- 506.00925 199.6
[M]+ 485.03403 207.1
[M]- 485.03513 207.1
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.