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 167.7
[M+Na]+ 331.15026 173.5
[M-H]- 307.15376 170.9
[M+NH4]+ 326.19486 183.9
[M+K]+ 347.12420 166.5
[M+H-H2O]+ 291.15830 163.5
[M+HCOO]- 353.15924 186.7
[M+CH3COO]- 367.17489 201.5
[M+Na-2H]- 329.13571 174.7
[M]+ 308.16049 167.3
[M]- 308.16159 167.3
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.