CID 3051769

3-methyl-1,2,3,3a,4,5-hexahydrocanthin

Structural Information

Molecular Formula
C15H18N2
SMILES
CN1CCC2=C3C1CCCN3C4=CC=CC=C24
InChI
InChI=1S/C15H18N2/c1-16-10-8-12-11-5-2-3-6-13(11)17-9-4-7-14(16)15(12)17/h2-3,5-6,14H,4,7-10H2,1H3
InChIKey
KZHVYCGAJOZASI-UHFFFAOYSA-N
Compound name
6-methyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.147 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.15428 151.3
[M+Na]+ 249.13622 159.8
[M-H]- 225.13972 153.8
[M+NH4]+ 244.18082 172.1
[M+K]+ 265.11016 154.4
[M+H-H2O]+ 209.14426 143.0
[M+HCOO]- 271.14520 167.0
[M+CH3COO]- 285.16085 163.0
[M+Na-2H]- 247.12167 157.2
[M]+ 226.14645 149.8
[M]- 226.14755 149.8
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.