CID 16727848

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

Structural Information

Molecular Formula
C18H20ClN3S
SMILES
C1C2CC3CC1CC(C2)C3NC4=NN=C(S4)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C18H20ClN3S/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
OSZSHYFMKCKTPE-UHFFFAOYSA-N
Compound name
N-(2-adamantyl)-5-(4-chlorophenyl)-1,3,4-thiadiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

345.10666 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.11394 169.3
[M+Na]+ 368.09588 173.6
[M-H]- 344.09938 168.2
[M+NH4]+ 363.14048 188.2
[M+K]+ 384.06982 168.2
[M+H-H2O]+ 328.10392 162.4
[M+HCOO]- 390.10486 168.7
[M+CH3COO]- 404.12051 176.8
[M+Na-2H]- 366.08133 175.8
[M]+ 345.10611 173.4
[M]- 345.10721 173.4
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.