CID 419246

Nsc112671

Structural Information

Molecular Formula
C18H23N2O2
SMILES
CC(=O)OC12CC[N+]3(CCCCC3C1=NC4=CC=CC=C24)C
InChI
InChI=1S/C18H23N2O2/c1-13(21)22-18-10-12-20(2)11-6-5-9-16(20)17(18)19-15-8-4-3-7-14(15)18/h3-4,7-8,16H,5-6,9-12H2,1-2H3/q+1
InChIKey
ARMUPILZTCCSMV-UHFFFAOYSA-N
Compound name
(5-methyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium-7a-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.17596 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.18324 172.5
[M+Na]+ 322.16518 179.2
[M-H]- 298.16868 175.3
[M+NH4]+ 317.20978 193.1
[M+K]+ 338.13912 168.9
[M+H-H2O]+ 282.17322 165.9
[M+HCOO]- 344.17416 184.6
[M+CH3COO]- 358.18981 196.1
[M+Na-2H]- 320.15063 179.3
[M]+ 299.17541 168.6
[M]- 299.17651 168.6
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.