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]+ 331.12078 177.6
[M+Na]+ 353.10272 187.1
[M-H]- 329.10622 180.0
[M+NH4]+ 348.14732 195.0
[M+K]+ 369.07666 180.3
[M+H-H2O]+ 313.11076 169.8
[M+HCOO]- 375.11170 187.1
[M+CH3COO]- 389.12735 187.7
[M+Na-2H]- 351.08817 179.1
[M]+ 330.11295 180.9
[M]- 330.11405 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.