CID 3079908

Brn 4201827

Structural Information

Molecular Formula
C21H23NO2
SMILES
CC1=CC=C(C=C1)C2=CC(=O)C(=NC34CC5CC(C3)CC(C5)C4)O2
InChI
InChI=1S/C21H23NO2/c1-13-2-4-17(5-3-13)19-9-18(23)20(24-19)22-21-10-14-6-15(11-21)8-16(7-14)12-21/h2-5,9,14-16H,6-8,10-12H2,1H3
InChIKey
DCZFOOOJBSCTHM-UHFFFAOYSA-N
Compound name
2-(1-adamantylimino)-5-(4-methylphenyl)furan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.17288 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.180156 167.7
[M+Na]+ 344.162098 170.5
[M-H]- 320.165604 171.1
[M+NH4]+ 339.206703 189.5
[M+K]+ 360.136038 166.4
[M+H-H2O]+ 304.170140 158.7
[M+HCOO]- 366.171081 176.6
[M+CH3COO]- 380.186731 176.4
[M+Na-2H]- 342.147546 174.7
[M]+ 321.17233142 168.4
[M]- 321.17342858 168.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.