CID 3002106

Hi-347

Structural Information

Molecular Formula
C15H18F3N3S
SMILES
C1CCC(=CC1)CCNC(=S)NC2=NC=C(C=C2)C(F)(F)F
InChI
InChI=1S/C15H18F3N3S/c16-15(17,18)12-6-7-13(20-10-12)21-14(22)19-9-8-11-4-2-1-3-5-11/h4,6-7,10H,1-3,5,8-9H2,(H2,19,20,21,22)
InChIKey
VYPUCGDIZFTIPV-UHFFFAOYSA-N
Compound name
1-[2-(cyclohexen-1-yl)ethyl]-3-[5-(trifluoromethyl)pyridin-2-yl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

329.11734 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.12462 171.3
[M+Na]+ 352.10656 175.7
[M-H]- 328.11006 171.4
[M+NH4]+ 347.15116 183.4
[M+K]+ 368.08050 169.5
[M+H-H2O]+ 312.11460 160.2
[M+HCOO]- 374.11554 182.5
[M+CH3COO]- 388.13119 209.4
[M+Na-2H]- 350.09201 172.4
[M]+ 329.11679 164.3
[M]- 329.11789 164.3
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