CID 3049891

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

Structural Information

Molecular Formula
C18H19ClN2O2
SMILES
CC(=O)CCN1CCC2=C3C1CCC(=O)N3C4=C2C=C(C=C4)Cl
InChI
InChI=1S/C18H19ClN2O2/c1-11(22)6-8-20-9-7-13-14-10-12(19)2-3-15(14)21-17(23)5-4-16(20)18(13)21/h2-3,10,16H,4-9H2,1H3
InChIKey
UBHINWWFXQRZIP-UHFFFAOYSA-N
Compound name
12-chloro-6-(3-oxobutyl)-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

0
Patents

330.1135 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.120776 177.6
[M+Na]+ 353.102718 187.1
[M-H]- 329.106224 180.0
[M+NH4]+ 348.147323 195.0
[M+K]+ 369.076658 180.3
[M+H-H2O]+ 313.110760 169.8
[M+HCOO]- 375.111701 187.1
[M+CH3COO]- 389.127351 187.7
[M+Na-2H]- 351.088166 179.1
[M]+ 330.11295142 180.9
[M]- 330.11404858 180.9
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.