CID 5277326

Thiourea, [4-(1-piperidinyl)-3-(trifluoromethyl)phenyl]-

Structural Information

Molecular Formula
C13H16F3N3S
SMILES
C1CCN(CC1)C2=C(C=C(C=C2)NC(=S)N)C(F)(F)F
InChI
InChI=1S/C13H16F3N3S/c14-13(15,16)10-8-9(18-12(17)20)4-5-11(10)19-6-2-1-3-7-19/h4-5,8H,1-3,6-7H2,(H3,17,18,20)
InChIKey
IBQHVBKSWWWJHO-UHFFFAOYSA-N
Compound name
[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

303.1017 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.10898 164.4
[M+Na]+ 326.09092 169.5
[M-H]- 302.09442 164.4
[M+NH4]+ 321.13552 177.5
[M+K]+ 342.06486 163.7
[M+H-H2O]+ 286.09896 154.0
[M+HCOO]- 348.09990 174.2
[M+CH3COO]- 362.11555 205.1
[M+Na-2H]- 324.07637 163.9
[M]+ 303.10115 154.8
[M]- 303.10225 154.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe