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 159.9
[M+Na]+ 271.13314 167.4
[M-H]- 247.13664 165.7
[M+NH4]+ 266.17774 178.2
[M+K]+ 287.10708 159.8
[M+H-H2O]+ 231.14118 156.4
[M+HCOO]- 293.14212 176.2
[M+CH3COO]- 307.15777 171.0
[M+Na-2H]- 269.11859 169.9
[M]+ 248.14337 155.8
[M]- 248.14447 155.8
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.