CID 205874

2-methyl-1,7,8,12b-tetrahydrobenzo(6,7)cyclohepta(1,2,3-de)isoquinolinium chloride

Structural Information

Molecular Formula
C18H18N
SMILES
C[N+]1=CC2=CC=CC3=C2C(C1)C4=CC=CC=C4CC3
InChI
InChI=1S/C18H18N/c1-19-11-15-7-4-6-14-10-9-13-5-2-3-8-16(13)17(12-19)18(14)15/h2-8,11,17H,9-10,12H2,1H3/q+1
InChIKey
OSWDNPKCPHCHBS-UHFFFAOYSA-N
Compound name
16-methyl-16-azoniatetracyclo[8.7.1.02,7.014,18]octadeca-2,4,6,10(18),11,13,15-heptaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.14392 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.15120 154.3
[M+Na]+ 271.13314 170.6
[M+NH4]+ 266.17774 165.9
[M+K]+ 287.10708 162.8
[M-H]- 247.13664 160.4
[M+Na-2H]- 269.11859 162.2
[M]+ 248.14337 159.1
[M]- 248.14447 159.1
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

No patent data available for this compound.