CID 503302

3-(1-adamantyl)isoxazole

Structural Information

Molecular Formula
C13H17NO
SMILES
C1C2CC3CC1CC(C2)(C3)C4=NOC=C4
InChI
InChI=1S/C13H17NO/c1-2-15-14-12(1)13-6-9-3-10(7-13)5-11(4-9)8-13/h1-2,9-11H,3-8H2
InChIKey
OUYWVEHBPBLFLZ-UHFFFAOYSA-N
Compound name
3-(1-adamantyl)-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

203.13101 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.13829 139.6
[M+Na]+ 226.12023 143.2
[M-H]- 202.12373 137.9
[M+NH4]+ 221.16483 164.6
[M+K]+ 242.09417 140.7
[M+H-H2O]+ 186.12827 132.0
[M+HCOO]- 248.12921 147.5
[M+CH3COO]- 262.14486 149.6
[M+Na-2H]- 224.10568 150.3
[M]+ 203.13046 140.2
[M]- 203.13156 140.2
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

patents stripe