CID 16727850

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

Structural Information

Molecular Formula
C18H20N4O2S
SMILES
C1C2CC3CC1CC(C2)C3NC4=NN=C(S4)C5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C18H20N4O2S/c23-22(24)15-3-1-12(2-4-15)17-20-21-18(25-17)19-16-13-6-10-5-11(8-13)9-14(16)7-10/h1-4,10-11,13-14,16H,5-9H2,(H,19,21)
InChIKey
GUHMBMHTAKESMZ-UHFFFAOYSA-N
Compound name
N-(2-adamantyl)-5-(4-nitrophenyl)-1,3,4-thiadiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

356.1307 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.13798 163.2
[M+Na]+ 379.11992 163.2
[M-H]- 355.12342 161.8
[M+NH4]+ 374.16452 179.0
[M+K]+ 395.09386 156.0
[M+H-H2O]+ 339.12796 159.6
[M+HCOO]- 401.12890 167.5
[M+CH3COO]- 415.14455 215.9
[M+Na-2H]- 377.10537 173.8
[M]+ 356.13015 163.5
[M]- 356.13125 163.5
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.