CID 3049867

3,6-dimethyl-2,3,3a,4,5,6-hexahydro-6-canthinol hydrochloride

Structural Information

Molecular Formula
C16H20N2O
SMILES
CC1(CCC2C3=C(CCN2C)C4=CC=CC=C4N31)O
InChI
InChI=1S/C16H20N2O/c1-16(19)9-7-14-15-12(8-10-17(14)2)11-5-3-4-6-13(11)18(15)16/h3-6,14,19H,7-10H2,1-2H3
InChIKey
CCLFNMOQQGGMHD-UHFFFAOYSA-N
Compound name
2,6-dimethyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

256.15756 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.16484 160.5
[M+Na]+ 279.14678 170.1
[M-H]- 255.15028 162.3
[M+NH4]+ 274.19138 181.7
[M+K]+ 295.12072 164.3
[M+H-H2O]+ 239.15482 152.6
[M+HCOO]- 301.15576 174.6
[M+CH3COO]- 315.17141 171.7
[M+Na-2H]- 277.13223 165.9
[M]+ 256.15701 159.8
[M]- 256.15811 159.8
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

patents stripe