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

139
Patents

221.1052 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.11248 146.9
[M+Na]+ 244.09442 159.8
[M+NH4]+ 239.13902 156.1
[M+K]+ 260.06836 155.9
[M-H]- 220.09792 151.6
[M+Na-2H]- 242.07987 149.7
[M]+ 221.10465 150.1
[M]- 221.10575 150.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe