CID 49821

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

Structural Information

Molecular Formula
C18H23NO
SMILES
C1CCN(C1)CC(=O)C2=C3CCCC3=CC4=C2CCC4
InChI
InChI=1S/C18H23NO/c20-17(12-19-9-1-2-10-19)18-15-7-3-5-13(15)11-14-6-4-8-16(14)18/h11H,1-10,12H2
InChIKey
SCOQNPQEDLMANT-UHFFFAOYSA-N
Compound name
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-pyrrolidin-1-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.17798 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.185256 168.7
[M+Na]+ 292.167198 173.5
[M-H]- 268.170704 175.2
[M+NH4]+ 287.211803 190.5
[M+K]+ 308.141138 169.2
[M+H-H2O]+ 252.175240 162.1
[M+HCOO]- 314.176181 185.9
[M+CH3COO]- 328.191831 179.4
[M+Na-2H]- 290.152646 165.0
[M]+ 269.17743142 164.8
[M]- 269.17852858 164.8
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.