CID 16727840

1-(2-adamantyl)-3-[(4-fluorobenzoyl)amino]thiourea

Structural Information

Molecular Formula
C18H22FN3OS
SMILES
C1C2CC3CC1CC(C2)C3NC(=S)NNC(=O)C4=CC=C(C=C4)F
InChI
InChI=1S/C18H22FN3OS/c19-15-3-1-12(2-4-15)17(23)21-22-18(24)20-16-13-6-10-5-11(8-13)9-14(16)7-10/h1-4,10-11,13-14,16H,5-9H2,(H,21,23)(H2,20,22,24)
InChIKey
UUXFNGDYZNRLKG-UHFFFAOYSA-N
Compound name
1-(2-adamantyl)-3-[(4-fluorobenzoyl)amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

347.14676 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.15404 169.0
[M+Na]+ 370.13598 168.1
[M-H]- 346.13948 164.5
[M+NH4]+ 365.18058 186.6
[M+K]+ 386.10992 164.6
[M+H-H2O]+ 330.14402 162.1
[M+HCOO]- 392.14496 171.6
[M+CH3COO]- 406.16061 174.6
[M+Na-2H]- 368.12143 177.4
[M]+ 347.14621 167.5
[M]- 347.14731 167.5
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.