CID 51355

Aptazapine

Structural Information

Molecular Formula
C16H19N3
SMILES
CN1CCN2C(C1)C3=CC=CN3CC4=CC=CC=C42
InChI
InChI=1S/C16H19N3/c1-17-9-10-19-14-6-3-2-5-13(14)11-18-8-4-7-15(18)16(19)12-17/h2-8,16H,9-12H2,1H3
InChIKey
MNHDDERDSNZCCK-UHFFFAOYSA-N
Compound name
17-methyl-6,14,17-triazatetracyclo[12.4.0.02,6.08,13]octadeca-2,4,8,10,12-pentaene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

844
Patents

253.1579 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.165176 159.1
[M+Na]+ 276.147118 167.0
[M-H]- 252.150624 162.5
[M+NH4]+ 271.191723 176.2
[M+K]+ 292.121058 163.8
[M+H-H2O]+ 236.155160 150.4
[M+HCOO]- 298.156101 173.2
[M+CH3COO]- 312.171751 169.5
[M+Na-2H]- 274.132566 163.7
[M]+ 253.15735142 154.1
[M]- 253.15844858 154.1
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