CID 2887453

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

Structural Information

Molecular Formula
C19H19Cl3FN3O4S
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC2=CC=C(C=C2)F
InChI
InChI=1S/C19H19Cl3FN3O4S/c1-28-13-8-10(9-14(29-2)15(13)30-3)16(27)25-17(19(20,21)22)26-18(31)24-12-6-4-11(23)5-7-12/h4-9,17H,1-3H3,(H,25,27)(H2,24,26,31)
InChIKey
CFRAPTGQKJWIQW-UHFFFAOYSA-N
Compound name
3,4,5-trimethoxy-N-[2,2,2-trichloro-1-[(4-fluorophenyl)carbamothioylamino]ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

509.0146 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.02188 206.2
[M+Na]+ 532.00382 211.8
[M-H]- 508.00732 210.4
[M+NH4]+ 527.04842 214.5
[M+K]+ 547.97776 206.3
[M+H-H2O]+ 492.01186 200.4
[M+HCOO]- 554.01280 208.2
[M+CH3COO]- 568.02845 241.1
[M+Na-2H]- 529.98927 204.5
[M]+ 509.01405 213.5
[M]- 509.01515 213.5
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.