CID 142495601

1-[(6,7-dichloro-1-benzofuran-3-yl)methyl]-3-[5-(trifluoromethyl)-1,3-thiazol-2-yl]urea

Structural Information

Molecular Formula
C14H8Cl2F3N3O2S
SMILES
C1=CC(=C(C2=C1C(=CO2)CNC(=O)NC3=NC=C(S3)C(F)(F)F)Cl)Cl
InChI
InChI=1S/C14H8Cl2F3N3O2S/c15-8-2-1-7-6(5-24-11(7)10(8)16)3-20-12(23)22-13-21-4-9(25-13)14(17,18)19/h1-2,4-5H,3H2,(H2,20,21,22,23)
InChIKey
DBIMCCFRFWNKQG-UHFFFAOYSA-N
Compound name
1-[(6,7-dichloro-1-benzofuran-3-yl)methyl]-3-[5-(trifluoromethyl)-1,3-thiazol-2-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

408.96664 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.97392 185.8
[M+Na]+ 431.95586 198.2
[M-H]- 407.95936 190.4
[M+NH4]+ 427.00046 200.7
[M+K]+ 447.92980 192.0
[M+H-H2O]+ 391.96390 178.7
[M+HCOO]- 453.96484 193.2
[M+CH3COO]- 467.98049 218.5
[M+Na-2H]- 429.94131 186.2
[M]+ 408.96609 191.8
[M]- 408.96719 191.8
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