CID 115194

Desmethylmianserin

Structural Information

Molecular Formula
C17H18N2
SMILES
C1CN2C(CN1)C3=CC=CC=C3CC4=CC=CC=C42
InChI
InChI=1S/C17H18N2/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)19-10-9-18-12-17(15)19/h1-8,17-18H,9-12H2
InChIKey
ZBILSSSEXRZGKS-UHFFFAOYSA-N
Compound name
2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

14
References

64
Patents

250.147 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.154276 156.2
[M+Na]+ 273.136218 162.3
[M-H]- 249.139724 158.9
[M+NH4]+ 268.180823 172.0
[M+K]+ 289.110158 158.9
[M+H-H2O]+ 233.144260 148.7
[M+HCOO]- 295.145201 169.1
[M+CH3COO]- 309.160851 165.8
[M+Na-2H]- 271.121666 164.0
[M]+ 250.14645142 148.2
[M]- 250.14754858 148.2
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