CID 3001111

149485-07-4

Structural Information

Molecular Formula
C13H12F3N3S2
SMILES
C1=CC=C(C=C1)CCNC(=S)NC2=NC(=CS2)C(F)(F)F
InChI
InChI=1S/C13H12F3N3S2/c14-13(15,16)10-8-21-12(18-10)19-11(20)17-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,17,18,19,20)
InChIKey
PIOSJSRPZNUBFE-UHFFFAOYSA-N
Compound name
1-(2-phenylethyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

331.04248 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.04976 166.3
[M+Na]+ 354.03170 174.0
[M-H]- 330.03520 167.5
[M+NH4]+ 349.07630 180.9
[M+K]+ 370.00564 166.9
[M+H-H2O]+ 314.03974 156.4
[M+HCOO]- 376.04068 176.4
[M+CH3COO]- 390.05633 206.9
[M+Na-2H]- 352.01715 166.4
[M]+ 331.04193 163.6
[M]- 331.04303 163.6
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

patents stripe