CID 3001201

Hi-345

Structural Information

Molecular Formula
C15H13F4N3S
SMILES
C1=CC(=CC(=C1)F)CCNC(=S)NC2=NC=C(C=C2)C(F)(F)F
InChI
InChI=1S/C15H13F4N3S/c16-12-3-1-2-10(8-12)6-7-20-14(23)22-13-5-4-11(9-21-13)15(17,18)19/h1-5,8-9H,6-7H2,(H2,20,21,22,23)
InChIKey
GYPLGSPCISAYIG-UHFFFAOYSA-N
Compound name
1-[2-(3-fluorophenyl)ethyl]-3-[5-(trifluoromethyl)pyridin-2-yl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

343.07663 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.08391 172.2
[M+Na]+ 366.06585 179.5
[M-H]- 342.06935 172.1
[M+NH4]+ 361.11045 184.1
[M+K]+ 382.03979 172.3
[M+H-H2O]+ 326.07389 160.2
[M+HCOO]- 388.07483 185.0
[M+CH3COO]- 402.09048 212.6
[M+Na-2H]- 364.05130 173.8
[M]+ 343.07608 167.2
[M]- 343.07718 167.2
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

No patent data available for this compound.