CID 3000769

Schembl30255323

Structural Information

Molecular Formula
C14H13F3N4S
SMILES
C1=CC=NC(=C1)CCNC(=S)NC2=NC=C(C=C2)C(F)(F)F
InChI
InChI=1S/C14H13F3N4S/c15-14(16,17)10-4-5-12(20-9-10)21-13(22)19-8-6-11-3-1-2-7-18-11/h1-5,7,9H,6,8H2,(H2,19,20,21,22)
InChIKey
UHEGXCMDAXERNO-UHFFFAOYSA-N
Compound name
1-(2-pyridin-2-ylethyl)-3-[5-(trifluoromethyl)pyridin-2-yl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

326.0813 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.08858 169.0
[M+Na]+ 349.07052 176.0
[M-H]- 325.07402 168.8
[M+NH4]+ 344.11512 180.1
[M+K]+ 365.04446 169.2
[M+H-H2O]+ 309.07856 157.3
[M+HCOO]- 371.07950 182.1
[M+CH3COO]- 385.09515 208.4
[M+Na-2H]- 347.05597 172.7
[M]+ 326.08075 165.0
[M]- 326.08185 165.0
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

patents stripe