CID 16727847

N-(2-adamantyl)-5-(4-fluorophenyl)-1,3,4-thiadiazol-2-amine

Structural Information

Molecular Formula
C18H20FN3S
SMILES
C1C2CC3CC1CC(C2)C3NC4=NN=C(S4)C5=CC=C(C=C5)F
InChI
InChI=1S/C18H20FN3S/c19-15-3-1-12(2-4-15)17-21-22-18(23-17)20-16-13-6-10-5-11(8-13)9-14(16)7-10/h1-4,10-11,13-14,16H,5-9H2,(H,20,22)
InChIKey
NOVUYNKGHAIING-UHFFFAOYSA-N
Compound name
N-(2-adamantyl)-5-(4-fluorophenyl)-1,3,4-thiadiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

329.1362 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.14348 164.1
[M+Na]+ 352.12542 167.7
[M-H]- 328.12892 161.9
[M+NH4]+ 347.17002 182.8
[M+K]+ 368.09936 162.7
[M+H-H2O]+ 312.13346 155.6
[M+HCOO]- 374.13440 166.9
[M+CH3COO]- 388.15005 171.5
[M+Na-2H]- 350.11087 170.7
[M]+ 329.13565 165.3
[M]- 329.13675 165.3
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

No patent data available for this compound.