CID 25312905

1-chloro-3-(morpholin-4-yl)isoquinoline

Structural Information

Molecular Formula
C13H13ClN2O
SMILES
C1COCCN1C2=CC3=CC=CC=C3C(=N2)Cl
InChI
InChI=1S/C13H13ClN2O/c14-13-11-4-2-1-3-10(11)9-12(15-13)16-5-7-17-8-6-16/h1-4,9H,5-8H2
InChIKey
CCEMKUCNUCJWEN-UHFFFAOYSA-N
Compound name
4-(1-chloroisoquinolin-3-yl)morpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

248.07164 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.078916 153.7
[M+Na]+ 271.060858 161.8
[M-H]- 247.064364 158.2
[M+NH4]+ 266.105463 168.4
[M+K]+ 287.034798 157.5
[M+H-H2O]+ 231.068900 144.7
[M+HCOO]- 293.069841 165.7
[M+CH3COO]- 307.085491 165.0
[M+Na-2H]- 269.046306 160.9
[M]+ 248.07109142 152.6
[M]- 248.07218858 152.6
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

patents stripe