CID 3011979

N-[[5-(1-adamantyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]aniline

Structural Information

Molecular Formula
C19H23N3OS
SMILES
C1C2CC3CC1CC(C2)(C3)C4=NN=C(O4)SCNC5=CC=CC=C5
InChI
InChI=1S/C19H23N3OS/c1-2-4-16(5-3-1)20-12-24-18-22-21-17(23-18)19-9-13-6-14(10-19)8-15(7-13)11-19/h1-5,13-15,20H,6-12H2
InChIKey
JHSSXOTVJGPPBM-UHFFFAOYSA-N
Compound name
N-[[5-(1-adamantyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

341.1562 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.16348 164.5
[M+Na]+ 364.14542 167.3
[M-H]- 340.14892 163.6
[M+NH4]+ 359.19002 182.9
[M+K]+ 380.11936 164.2
[M+H-H2O]+ 324.15346 155.7
[M+HCOO]- 386.15440 167.5
[M+CH3COO]- 400.17005 172.0
[M+Na-2H]- 362.13087 174.1
[M]+ 341.15565 168.3
[M]- 341.15675 168.3
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.