CID 520752

Anhalonine

Structural Information

Molecular Formula
C12H15NO3
SMILES
CC1C2=C3C(=C(C=C2CCN1)OC)OCO3
InChI
InChI=1S/C12H15NO3/c1-7-10-8(3-4-13-7)5-9(14-2)11-12(10)16-6-15-11/h5,7,13H,3-4,6H2,1-2H3
InChIKey
YEGBVDVRKMCCON-UHFFFAOYSA-N
Compound name
4-methoxy-9-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinoline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

10
Patents

221.1052 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.11248 146.9
[M+Na]+ 244.09442 155.2
[M-H]- 220.09792 150.8
[M+NH4]+ 239.13902 164.8
[M+K]+ 260.06836 154.1
[M+H-H2O]+ 204.10246 141.0
[M+HCOO]- 266.10340 162.5
[M+CH3COO]- 280.11905 159.4
[M+Na-2H]- 242.07987 152.9
[M]+ 221.10465 147.3
[M]- 221.10575 147.3
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.