CID 3000577

Schembl6848127

Structural Information

Molecular Formula
C15H14F3N3S
SMILES
C1=CC=C(C=C1)CCNC(=S)NC2=NC=C(C=C2)C(F)(F)F
InChI
InChI=1S/C15H14F3N3S/c16-15(17,18)12-6-7-13(20-10-12)21-14(22)19-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,19,20,21,22)
InChIKey
NDZRGQZOJXBOBS-UHFFFAOYSA-N
Compound name
1-(2-phenylethyl)-3-[5-(trifluoromethyl)pyridin-2-yl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

325.08606 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.09334 169.3
[M+Na]+ 348.07528 175.8
[M-H]- 324.07878 170.3
[M+NH4]+ 343.11988 181.8
[M+K]+ 364.04922 169.1
[M+H-H2O]+ 308.08332 158.2
[M+HCOO]- 370.08426 183.4
[M+CH3COO]- 384.09991 208.7
[M+Na-2H]- 346.06073 172.3
[M]+ 325.08551 165.2
[M]- 325.08661 165.2
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