CID 46722

T-1971

Structural Information

Molecular Formula
C15H22N3O4
SMILES
CNC(=O)OC1=C(C2=C(C[N+](CC2)(C)C)C=C1)OC(=O)NC
InChI
InChI=1S/C15H21N3O4/c1-16-14(19)21-12-6-5-10-9-18(3,4)8-7-11(10)13(12)22-15(20)17-2/h5-6H,7-9H2,1-4H3,(H-,16,17,19,20)/p+1
InChIKey
ULAFADOVCIVAQL-UHFFFAOYSA-O
Compound name
[2,2-dimethyl-5-(methylcarbamoyloxy)-3,4-dihydro-1H-isoquinolin-2-ium-6-yl] N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.16104 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.16832 168.2
[M+Na]+ 331.15026 179.3
[M+NH4]+ 326.19486 176.5
[M+K]+ 347.12420 173.5
[M-H]- 307.15376 170.9
[M+Na-2H]- 329.13571 173.6
[M]+ 308.16049 170.7
[M]- 308.16159 170.7
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.