CID 13230072

89928-61-0

Structural Information

Molecular Formula
C17H19ClN2O3
SMILES
CC1=C(N=C(C2=CC=CC=C12)Cl)C(=O)OCCN3CCOCC3
InChI
InChI=1S/C17H19ClN2O3/c1-12-13-4-2-3-5-14(13)16(18)19-15(12)17(21)23-11-8-20-6-9-22-10-7-20/h2-5H,6-11H2,1H3
InChIKey
JDGAFTQCTPAQPA-UHFFFAOYSA-N
Compound name
2-morpholin-4-ylethyl 1-chloro-4-methylisoquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.10843 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.11571 177.1
[M+Na]+ 357.09765 184.0
[M-H]- 333.10115 181.5
[M+NH4]+ 352.14225 188.3
[M+K]+ 373.07159 180.1
[M+H-H2O]+ 317.10569 167.5
[M+HCOO]- 379.10663 187.3
[M+CH3COO]- 393.12228 207.8
[M+Na-2H]- 355.08310 180.4
[M]+ 334.10788 179.3
[M]- 334.10898 179.3
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.