CID 11521822

Vabicaserin

Structural Information

Molecular Formula
C15H20N2
SMILES
C1C[C@H]2CN3CCNCC4=C3C(=CC=C4)[C@H]2C1
InChI
InChI=1S/C15H20N2/c1-3-11-9-16-7-8-17-10-12-4-2-5-13(12)14(6-1)15(11)17/h1,3,6,12-13,16H,2,4-5,7-10H2/t12-,13-/m0/s1
InChIKey
NPTIPEQJIDTVKR-STQMWFEESA-N
Compound name
(12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-triene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

11
References

987
Patents

228.16264 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.16992 152.7
[M+Na]+ 251.15186 157.5
[M-H]- 227.15536 154.5
[M+NH4]+ 246.19646 171.2
[M+K]+ 267.12580 154.1
[M+H-H2O]+ 211.15990 145.6
[M+HCOO]- 273.16084 164.2
[M+CH3COO]- 287.17649 162.2
[M+Na-2H]- 249.13731 156.7
[M]+ 228.16209 143.8
[M]- 228.16319 143.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe