CID 3646

Hydrocotarnine

Structural Information

Molecular Formula

C₁₂H₁₅NO₃

SMILES

CN1CCC2=CC3=C(C(=C2C1)OC)OCO3

InChI

InChI=1S/C12H15NO3/c1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13/h5H,3-4,6-7H2,1-2H3

InChIKey

XXANNZJIZQTCBP-UHFFFAOYSA-N

Compound name

4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 34
References: 142
Patents: 221.1052 Da
Monoisotopic Mass: 1.6
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]+	222.11248	146.4
[M+Na]+	244.09442	155.1
[M-H]-	220.09792	151.7
[M+NH4]+	239.13902	165.1
[M+K]+	260.06836	154.9
[M+H-H2O]+	204.10246	140.3
[M+HCOO]-	266.10340	163.5
[M+CH3COO]-	280.11905	159.6
[M+Na-2H]-	242.07987	152.8
[M]+	221.10465	148.6
[M]-	221.10575	148.6

Literature stripe

literature stripe

Patent stripe

patents stripe