CID 15954904

N-{4-[3-(5-chloro-2,4-dimethoxy-phenyl)-thioureido]-3-trifluoromethyl-phenyl}-acetamide

Structural Information

Molecular Formula
C18H17ClF3N3O3S
SMILES
CC(=O)NC1=CC(=C(C=C1)NC(=S)NC2=CC(=C(C=C2OC)OC)Cl)C(F)(F)F
InChI
InChI=1S/C18H17ClF3N3O3S/c1-9(26)23-10-4-5-13(11(6-10)18(20,21)22)24-17(29)25-14-7-12(19)15(27-2)8-16(14)28-3/h4-8H,1-3H3,(H,23,26)(H2,24,25,29)
InChIKey
KIMDZSMWMIFCHG-UHFFFAOYSA-N
Compound name
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-3-(trifluoromethyl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

447.0631 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.07038 197.5
[M+Na]+ 470.05232 204.9
[M-H]- 446.05582 200.6
[M+NH4]+ 465.09692 207.5
[M+K]+ 486.02626 198.6
[M+H-H2O]+ 430.06036 187.6
[M+HCOO]- 492.06130 207.9
[M+CH3COO]- 506.07695 234.5
[M+Na-2H]- 468.03777 196.1
[M]+ 447.06255 199.9
[M]- 447.06365 199.9
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

patents stripe