CID 3038888

Brn 0442451

Structural Information

Molecular Formula
C18H18N2O3
SMILES
CN1CCC2=C(C1)C=CC=C2NC(=O)C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C18H18N2O3/c1-20-8-7-14-13(10-20)3-2-4-15(14)19-18(21)12-5-6-16-17(9-12)23-11-22-16/h2-6,9H,7-8,10-11H2,1H3,(H,19,21)
InChIKey
MLZDZCZGMLISPC-UHFFFAOYSA-N
Compound name
N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-1,3-benzodioxole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.13174 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.13902 172.0
[M+Na]+ 333.12096 185.0
[M+NH4]+ 328.16556 180.4
[M+K]+ 349.09490 180.3
[M-H]- 309.12446 179.1
[M+Na-2H]- 331.10641 176.5
[M]+ 310.13119 175.8
[M]- 310.13229 175.8
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.