CID 16727846

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

Structural Information

Molecular Formula
C18H21N3S
SMILES
C1C2CC3CC1CC(C2)C3NC4=NN=C(S4)C5=CC=CC=C5
InChI
InChI=1S/C18H21N3S/c1-2-4-13(5-3-1)17-20-21-18(22-17)19-16-14-7-11-6-12(9-14)10-15(16)8-11/h1-5,11-12,14-16H,6-10H2,(H,19,21)
InChIKey
FGGHRXGQLBECHF-UHFFFAOYSA-N
Compound name
N-(2-adamantyl)-5-phenyl-1,3,4-thiadiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

311.14563 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.15291 159.0
[M+Na]+ 334.13485 161.9
[M-H]- 310.13835 157.9
[M+NH4]+ 329.17945 178.3
[M+K]+ 350.10879 157.3
[M+H-H2O]+ 294.14289 151.3
[M+HCOO]- 356.14383 163.0
[M+CH3COO]- 370.15948 166.9
[M+Na-2H]- 332.12030 167.0
[M]+ 311.14508 160.8
[M]- 311.14618 160.8
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.