CID 4205

Mirtazapine

Structural Information

Molecular Formula
C17H19N3
SMILES
CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4
InChI
InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3
InChIKey
RONZAEMNMFQXRA-UHFFFAOYSA-N
Compound name
5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

2397
References

30661
Patents

265.1579 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.165176 162.0
[M+Na]+ 288.147118 169.6
[M-H]- 264.150624 164.9
[M+NH4]+ 283.191723 176.8
[M+K]+ 304.121058 166.6
[M+H-H2O]+ 248.155160 152.7
[M+HCOO]- 310.156101 174.9
[M+CH3COO]- 324.171751 171.8
[M+Na-2H]- 286.132566 169.3
[M]+ 265.15735142 156.5
[M]- 265.15844858 156.5
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