CID 16637831

Anhalonine

Structural Information

Molecular Formula

C₁₂H₁₅NO₃

SMILES

C[C@H]1C2=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/t7-/m0/s1

InChIKey

YEGBVDVRKMCCON-ZETCQYMHSA-N

Compound name

(9S)-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: 11
Patents: 221.1052 Da
Monoisotopic Mass: 1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	222.112476	146.9
[M+Na]+	244.094418	155.2
[M-H]-	220.097924	150.8
[M+NH4]+	239.139023	164.8
[M+K]+	260.068358	154.1
[M+H-H2O]+	204.102460	141.0
[M+HCOO]-	266.103401	162.5
[M+CH3COO]-	280.119051	159.4
[M+Na-2H]-	242.079866	152.9
[M]+	221.10465142	147.3
[M]-	221.10574858	147.3

Literature stripe

literature stripe

Patent stripe

patents stripe