CID 50913

69844-12-8

Structural Information

Molecular Formula
C21H24N2O4
SMILES
CCN(CC)COC(=O)C1=CC(=CC=C1)N2C(=O)C3C4CC(C3C2=O)C=C4
InChI
InChI=1S/C21H24N2O4/c1-3-22(4-2)12-27-21(26)15-6-5-7-16(11-15)23-19(24)17-13-8-9-14(10-13)18(17)20(23)25/h5-9,11,13-14,17-18H,3-4,10,12H2,1-2H3
InChIKey
ACVUVCRIUUCMBP-UHFFFAOYSA-N
Compound name
diethylaminomethyl 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.1736 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.18088 189.4
[M+Na]+ 391.16282 195.7
[M-H]- 367.16632 196.9
[M+NH4]+ 386.20742 208.6
[M+K]+ 407.13676 192.8
[M+H-H2O]+ 351.17086 183.7
[M+HCOO]- 413.17180 209.0
[M+CH3COO]- 427.18745 223.5
[M+Na-2H]- 389.14827 185.4
[M]+ 368.17305 194.3
[M]- 368.17415 194.3
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.