CID 3011985

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

Structural Information

Molecular Formula
C19H22BrN3OS
SMILES
C1C2CC3CC1CC(C2)(C3)C4=NN=C(O4)SCNC5=CC=C(C=C5)Br
InChI
InChI=1S/C19H22BrN3OS/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
VUZQTMKRKKYXQR-UHFFFAOYSA-N
Compound name
N-[[5-(1-adamantyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-bromoaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

419.0667 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.07398 172.8
[M+Na]+ 442.05592 178.9
[M-H]- 418.05942 174.8
[M+NH4]+ 437.10052 191.9
[M+K]+ 458.02986 169.9
[M+H-H2O]+ 402.06396 171.5
[M+HCOO]- 464.06490 174.7
[M+CH3COO]- 478.08055 181.9
[M+Na-2H]- 440.04137 182.6
[M]+ 419.06615 194.6
[M]- 419.06725 194.6
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.