CID 49813

Ethanone, 2-(dipropylamino)-1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-, (z)-2-butenedioate, hydrate (2:2:1)

Structural Information

Molecular Formula
C20H29NO
SMILES
CCCN(CCC)CC(=O)C1=C2CCCC2=CC3=C1CCC3
InChI
InChI=1S/C20H29NO/c1-3-11-21(12-4-2)14-19(22)20-17-9-5-7-15(17)13-16-8-6-10-18(16)20/h13H,3-12,14H2,1-2H3
InChIKey
OCWWBLZEPRWRMS-UHFFFAOYSA-N
Compound name
2-(dipropylamino)-1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.2249 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.232176 179.0
[M+Na]+ 322.214118 182.9
[M-H]- 298.217624 184.4
[M+NH4]+ 317.258723 200.0
[M+K]+ 338.188058 179.2
[M+H-H2O]+ 282.222160 172.4
[M+HCOO]- 344.223101 198.8
[M+CH3COO]- 358.238751 212.7
[M+Na-2H]- 320.199566 177.0
[M]+ 299.22435142 180.1
[M]- 299.22544858 180.1
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.