CID 3011989

2-[[5-(1-adamantyl)-1,3,4-oxadiazol-2-yl]sulfanylmethylamino]benzonitrile

Structural Information

Molecular Formula
C20H22N4OS
SMILES
C1C2CC3CC1CC(C2)(C3)C4=NN=C(O4)SCNC5=CC=CC=C5C#N
InChI
InChI=1S/C20H22N4OS/c21-11-16-3-1-2-4-17(16)22-12-26-19-24-23-18(25-19)20-8-13-5-14(9-20)7-15(6-13)10-20/h1-4,13-15,22H,5-10,12H2
InChIKey
BZCYVUGHPSTIRC-UHFFFAOYSA-N
Compound name
2-[[5-(1-adamantyl)-1,3,4-oxadiazol-2-yl]sulfanylmethylamino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

366.15143 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.15871 175.3
[M+Na]+ 389.14065 183.1
[M-H]- 365.14415 174.2
[M+NH4]+ 384.18525 191.3
[M+K]+ 405.11459 172.8
[M+H-H2O]+ 349.14869 161.4
[M+HCOO]- 411.14963 176.3
[M+CH3COO]- 425.16528 181.5
[M+Na-2H]- 387.12610 183.2
[M]+ 366.15088 174.7
[M]- 366.15198 174.7
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.