CID 3053390

69844-19-5

Structural Information

Molecular Formula
C22H28N2O3
SMILES
CCN(CC)CCCOC1=CC=C(C=C1)N2C(=O)C3C4CC(C3C2=O)C=C4
InChI
InChI=1S/C22H28N2O3/c1-3-23(4-2)12-5-13-27-18-10-8-17(9-11-18)24-21(25)19-15-6-7-16(14-15)20(19)22(24)26/h6-11,15-16,19-20H,3-5,12-14H2,1-2H3
InChIKey
XGUNRFOZXBMPHA-UHFFFAOYSA-N
Compound name
4-[4-[3-(diethylamino)propoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.21 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.217276 191.9
[M+Na]+ 391.199218 198.0
[M-H]- 367.202724 199.0
[M+NH4]+ 386.243823 211.3
[M+K]+ 407.173158 194.1
[M+H-H2O]+ 351.207260 185.6
[M+HCOO]- 413.208201 211.8
[M+CH3COO]- 427.223851 224.7
[M+Na-2H]- 389.184666 188.0
[M]+ 368.20945142 197.1
[M]- 368.21054858 197.1
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.