CID 3011990

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

Structural Information

Molecular Formula
C20H22F3N3OS
SMILES
C1C2CC3CC1CC(C2)(C3)C4=NN=C(O4)SCNC5=CC=CC=C5C(F)(F)F
InChI
InChI=1S/C20H22F3N3OS/c21-20(22,23)15-3-1-2-4-16(15)24-11-28-18-26-25-17(27-18)19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14,24H,5-11H2
InChIKey
QNTBZAHVYQREPE-UHFFFAOYSA-N
Compound name
N-[[5-(1-adamantyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

409.14355 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.15083 184.8
[M+Na]+ 432.13277 188.4
[M-H]- 408.13627 180.2
[M+NH4]+ 427.17737 200.7
[M+K]+ 448.10671 184.3
[M+H-H2O]+ 392.14081 174.0
[M+HCOO]- 454.14175 182.7
[M+CH3COO]- 468.15740 190.2
[M+Na-2H]- 430.11822 192.4
[M]+ 409.14300 186.1
[M]- 409.14410 186.1
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.