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]+ 257.164836 160.5
[M+Na]+ 279.146778 170.1
[M-H]- 255.150284 162.3
[M+NH4]+ 274.191383 181.7
[M+K]+ 295.120718 164.3
[M+H-H2O]+ 239.154820 152.6
[M+HCOO]- 301.155761 174.6
[M+CH3COO]- 315.171411 171.7
[M+Na-2H]- 277.132226 165.9
[M]+ 256.15701142 159.8
[M]- 256.15810858 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