CID 16727849

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

Structural Information

Molecular Formula
C18H20BrN3S
SMILES
C1C2CC3CC1CC(C2)C3NC4=NN=C(S4)C5=CC=C(C=C5)Br
InChI
InChI=1S/C18H20BrN3S/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
VYFGXPRNYNXLTL-UHFFFAOYSA-N
Compound name
N-(2-adamantyl)-5-(4-bromophenyl)-1,3,4-thiadiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

389.05612 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.06340 168.9
[M+Na]+ 412.04534 175.1
[M-H]- 388.04884 170.7
[M+NH4]+ 407.08994 188.8
[M+K]+ 428.01928 164.7
[M+H-H2O]+ 372.05338 168.4
[M+HCOO]- 434.05432 171.7
[M+CH3COO]- 448.06997 178.3
[M+Na-2H]- 410.03079 177.0
[M]+ 389.05557 188.6
[M]- 389.05667 188.6
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.