CID 1600503

3,4-dihydro-1-(3-cyanopropyl)-6,7-dimethoxy-2,3,3-trimethylisoquinolinium iodide

Structural Information

Molecular Formula
C18H25N2O2
SMILES
CC1(CC2=CC(=C(C=C2C(=[N+]1C)CCCC#N)OC)OC)C
InChI
InChI=1S/C18H25N2O2/c1-18(2)12-13-10-16(21-4)17(22-5)11-14(13)15(20(18)3)8-6-7-9-19/h10-11H,6-8,12H2,1-5H3/q+1
InChIKey
DTVJLUUQSZVJKD-UHFFFAOYSA-N
Compound name
4-(6,7-dimethoxy-2,3,3-trimethyl-4H-isoquinolin-2-ium-1-yl)butanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

301.1916 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.19888 171.3
[M+Na]+ 324.18082 182.7
[M-H]- 300.18432 174.4
[M+NH4]+ 319.22542 187.2
[M+K]+ 340.15476 172.2
[M+H-H2O]+ 284.18886 160.6
[M+HCOO]- 346.18980 186.9
[M+CH3COO]- 360.20545 212.6
[M+Na-2H]- 322.16627 176.6
[M]+ 301.19105 170.4
[M]- 301.19215 170.4
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.