CID 3011988

(5-adamantan-1-yl-[1,3,4]oxadiazol-2-ylsulfanylmethyl)-(4-methoxy-phenyl)-amine

Structural Information

Molecular Formula
C20H25N3O2S
SMILES
COC1=CC=C(C=C1)NCSC2=NN=C(O2)C34CC5CC(C3)CC(C5)C4
InChI
InChI=1S/C20H25N3O2S/c1-24-17-4-2-16(3-5-17)21-12-26-19-23-22-18(25-19)20-9-13-6-14(10-20)8-15(7-13)11-20/h2-5,13-15,21H,6-12H2,1H3
InChIKey
CBFZNXFCBUJLPG-UHFFFAOYSA-N
Compound name
N-[[5-(1-adamantyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxyaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

371.16675 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.17403 173.4
[M+Na]+ 394.15597 176.1
[M-H]- 370.15947 172.5
[M+NH4]+ 389.20057 190.7
[M+K]+ 410.12991 173.5
[M+H-H2O]+ 354.16401 164.6
[M+HCOO]- 416.16495 176.0
[M+CH3COO]- 430.18060 180.4
[M+Na-2H]- 392.14142 182.2
[M]+ 371.16620 179.2
[M]- 371.16730 179.2
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.