CID 57831

100365-96-6

Structural Information

Molecular Formula
C18H22N2O2
SMILES
C1CCN(C1)CCC(=O)C2CCC3=C(C2)C4=C(O3)C=CN=C4
InChI
InChI=1S/C18H22N2O2/c21-16(6-10-20-8-1-2-9-20)13-3-4-17-14(11-13)15-12-19-7-5-18(15)22-17/h5,7,12-13H,1-4,6,8-11H2
InChIKey
MVIITNOQHHLALA-UHFFFAOYSA-N
Compound name
3-pyrrolidin-1-yl-1-(6,7,8,9-tetrahydro-[1]benzofuro[3,2-c]pyridin-8-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.16812 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.17540 170.2
[M+Na]+ 321.15734 176.2
[M-H]- 297.16084 175.9
[M+NH4]+ 316.20194 186.4
[M+K]+ 337.13128 172.7
[M+H-H2O]+ 281.16538 161.9
[M+HCOO]- 343.16632 185.9
[M+CH3COO]- 357.18197 180.6
[M+Na-2H]- 319.14279 170.7
[M]+ 298.16757 169.3
[M]- 298.16867 169.3
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.