CID 13230074

89928-60-9

Structural Information

Molecular Formula
C17H21ClN2O2
SMILES
CCN(CC)CCOC(=O)C1=C(C2=CC=CC=C2C(=N1)Cl)C
InChI
InChI=1S/C17H21ClN2O2/c1-4-20(5-2)10-11-22-17(21)15-12(3)13-8-6-7-9-14(13)16(18)19-15/h6-9H,4-5,10-11H2,1-3H3
InChIKey
VJRMKBNQKGXJHW-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 1-chloro-4-methylisoquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.12915 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.13643 174.8
[M+Na]+ 343.11837 183.0
[M-H]- 319.12187 179.1
[M+NH4]+ 338.16297 190.6
[M+K]+ 359.09231 178.8
[M+H-H2O]+ 303.12641 167.3
[M+HCOO]- 365.12735 191.8
[M+CH3COO]- 379.14300 214.2
[M+Na-2H]- 341.10382 177.9
[M]+ 320.12860 182.2
[M]- 320.12970 182.2
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.