CID 160909

Cotarnine chloride

Structural Information

Molecular Formula
C12H14NO3
SMILES
C[N+]1=CC2=C(C3=C(C=C2CC1)OCO3)OC
InChI
InChI=1S/C12H14NO3/c1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13/h5-6H,3-4,7H2,1-2H3/q+1
InChIKey
KGZAOSLMBZSSTE-UHFFFAOYSA-N
Compound name
4-methoxy-6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

54
Patents

220.09737 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.10465 146.2
[M+Na]+ 243.08659 155.6
[M-H]- 219.09009 152.2
[M+NH4]+ 238.13119 164.7
[M+K]+ 259.06053 149.9
[M+H-H2O]+ 203.09463 142.8
[M+HCOO]- 265.09557 164.4
[M+CH3COO]- 279.11122 182.0
[M+Na-2H]- 241.07204 156.0
[M]+ 220.09682 148.5
[M]- 220.09792 148.5
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