CID 122662787

Bexicaserin

Structural Information

Molecular Formula
C15H19F2N3O
SMILES
C[C@H]1CN2CCNCC3=C2C1=C(C=C3)C(=O)NCC(F)F
InChI
InChI=1S/C15H19F2N3O/c1-9-8-20-5-4-18-6-10-2-3-11(13(9)14(10)20)15(21)19-7-12(16)17/h2-3,9,12,18H,4-8H2,1H3,(H,19,21)/t9-/m0/s1
InChIKey
KGOOOHQKLRUVSF-VIFPVBQESA-N
Compound name
(3R)-N-(2,2-difluoroethyl)-3-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

295.14963 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.15691 163.6
[M+Na]+ 318.13885 168.7
[M-H]- 294.14235 163.1
[M+NH4]+ 313.18345 178.8
[M+K]+ 334.11279 167.5
[M+H-H2O]+ 278.14689 154.8
[M+HCOO]- 340.14783 175.7
[M+CH3COO]- 354.16348 172.3
[M+Na-2H]- 316.12430 164.3
[M]+ 295.14908 156.0
[M]- 295.15018 156.0
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