CID 503299

5-(1-adamantyl)-3,4-trimethyleneisoxazole

Structural Information

Molecular Formula
C16H21NO
SMILES
C1CC2=C(ON=C2C1)C34CC5CC(C3)CC(C5)C4
InChI
InChI=1S/C16H21NO/c1-2-13-14(3-1)17-18-15(13)16-7-10-4-11(8-16)6-12(5-10)9-16/h10-12H,1-9H2
InChIKey
MDZMQCIKELVMMQ-UHFFFAOYSA-N
Compound name
3-(1-adamantyl)-5,6-dihydro-4H-cyclopenta[c][1,2]oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.16231 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.16959 146.6
[M+Na]+ 266.15153 149.7
[M-H]- 242.15503 145.6
[M+NH4]+ 261.19613 172.3
[M+K]+ 282.12547 145.7
[M+H-H2O]+ 226.15957 139.1
[M+HCOO]- 288.16051 152.4
[M+CH3COO]- 302.17616 155.8
[M+Na-2H]- 264.13698 153.0
[M]+ 243.16176 146.4
[M]- 243.16286 146.4
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.