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

24
Patents

248.07164 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.07892 153.7
[M+Na]+ 271.06086 161.8
[M-H]- 247.06436 158.2
[M+NH4]+ 266.10546 168.4
[M+K]+ 287.03480 157.5
[M+H-H2O]+ 231.06890 144.7
[M+HCOO]- 293.06984 165.7
[M+CH3COO]- 307.08549 165.0
[M+Na-2H]- 269.04631 160.9
[M]+ 248.07109 152.6
[M]- 248.07219 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