CID 3011983

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

Structural Information

Molecular Formula
C19H22ClN3OS
SMILES
C1C2CC3CC1CC(C2)(C3)C4=NN=C(O4)SCNC5=CC=C(C=C5)Cl
InChI
InChI=1S/C19H22ClN3OS/c20-15-1-3-16(4-2-15)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
SGUABNILRCVRNL-UHFFFAOYSA-N
Compound name
N-[[5-(1-adamantyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-chloroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

375.11722 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.12450 174.0
[M+Na]+ 398.10644 178.2
[M-H]- 374.10994 173.3
[M+NH4]+ 393.15104 192.2
[M+K]+ 414.08038 174.3
[M+H-H2O]+ 358.11448 166.1
[M+HCOO]- 420.11542 172.5
[M+CH3COO]- 434.13107 181.2
[M+Na-2H]- 396.09189 182.3
[M]+ 375.11667 180.2
[M]- 375.11777 180.2
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.