CID 3011980

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

Structural Information

Molecular Formula
C19H22FN3OS
SMILES
C1C2CC3CC1CC(C2)(C3)C4=NN=C(O4)SCNC5=CC=CC=C5F
InChI
InChI=1S/C19H22FN3OS/c20-15-3-1-2-4-16(15)21-11-25-18-23-22-17(24-18)19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14,21H,5-11H2
InChIKey
FQPFVNCVHSTNFT-UHFFFAOYSA-N
Compound name
N-[[5-(1-adamantyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-fluoroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

359.14676 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.15404 169.5
[M+Na]+ 382.13598 173.1
[M-H]- 358.13948 167.5
[M+NH4]+ 377.18058 187.4
[M+K]+ 398.10992 169.5
[M+H-H2O]+ 342.14402 159.9
[M+HCOO]- 404.14496 171.3
[M+CH3COO]- 418.16061 176.6
[M+Na-2H]- 380.12143 177.8
[M]+ 359.14621 172.8
[M]- 359.14731 172.8
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.