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]+ 335.115706 177.1
[M+Na]+ 357.097648 184.0
[M-H]- 333.101154 181.5
[M+NH4]+ 352.142253 188.3
[M+K]+ 373.071588 180.1
[M+H-H2O]+ 317.105690 167.5
[M+HCOO]- 379.106631 187.3
[M+CH3COO]- 393.122281 207.8
[M+Na-2H]- 355.083096 180.4
[M]+ 334.10788142 179.3
[M]- 334.10897858 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.