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]+ 322.18016 167.7
[M+Na]+ 344.16210 170.5
[M-H]- 320.16560 171.1
[M+NH4]+ 339.20670 189.5
[M+K]+ 360.13604 166.4
[M+H-H2O]+ 304.17014 158.7
[M+HCOO]- 366.17108 176.6
[M+CH3COO]- 380.18673 176.4
[M+Na-2H]- 342.14755 174.7
[M]+ 321.17233 168.4
[M]- 321.17343 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.