CID 3001161

Bdbm2130

Structural Information

Molecular Formula
C15H14ClF4N3OS2
SMILES
CCOC1=C(C(=C(C=C1)F)CCNC(=S)NC2=NC=C(S2)C(F)(F)F)Cl
InChI
InChI=1S/C15H14ClF4N3OS2/c1-2-24-10-4-3-9(17)8(12(10)16)5-6-21-13(25)23-14-22-7-11(26-14)15(18,19)20/h3-4,7H,2,5-6H2,1H3,(H2,21,22,23,25)
InChIKey
MFJMKWIDCDUHBK-UHFFFAOYSA-N
Compound name
1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-[5-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

427.0203 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.02758 185.7
[M+Na]+ 450.00952 194.7
[M-H]- 426.01302 186.1
[M+NH4]+ 445.05412 197.8
[M+K]+ 465.98346 186.0
[M+H-H2O]+ 410.01756 175.9
[M+HCOO]- 472.01850 189.7
[M+CH3COO]- 486.03415 224.3
[M+Na-2H]- 447.99497 182.6
[M]+ 427.01975 187.0
[M]- 427.02085 187.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.