CID 3049895

3-(2-oxopropyl)-1,2,3,3a,4,5-hexahydro-6h-indolo(3,2,1-de)(1,5)naphthyridin-6-one

Structural Information

Molecular Formula
C17H18N2O2
SMILES
CC(=O)CN1CCC2=C3C1CCC(=O)N3C4=CC=CC=C24
InChI
InChI=1S/C17H18N2O2/c1-11(20)10-18-9-8-13-12-4-2-3-5-14(12)19-16(21)7-6-15(18)17(13)19/h2-5,15H,6-10H2,1H3
InChIKey
IVABCMCCANFCBI-UHFFFAOYSA-N
Compound name
6-(2-oxopropyl)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

282.13684 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.14412 165.4
[M+Na]+ 305.12606 173.6
[M-H]- 281.12956 167.9
[M+NH4]+ 300.17066 183.6
[M+K]+ 321.10000 168.4
[M+H-H2O]+ 265.13410 157.1
[M+HCOO]- 327.13504 179.9
[M+CH3COO]- 341.15069 176.1
[M+Na-2H]- 303.11151 168.6
[M]+ 282.13629 165.8
[M]- 282.13739 165.8
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

patents stripe