CID 25672014

1-chloro-3-(pyrrolidin-1-yl)isoquinoline

Structural Information

Molecular Formula
C13H13ClN2
SMILES
C1CCN(C1)C2=CC3=CC=CC=C3C(=N2)Cl
InChI
InChI=1S/C13H13ClN2/c14-13-11-6-2-1-5-10(11)9-12(15-13)16-7-3-4-8-16/h1-2,5-6,9H,3-4,7-8H2
InChIKey
VBYHXXXSJKGASA-UHFFFAOYSA-N
Compound name
1-chloro-3-pyrrolidin-1-ylisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.07672 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.08400 150.0
[M+Na]+ 255.06594 165.5
[M+NH4]+ 250.11054 160.4
[M+K]+ 271.03988 158.1
[M-H]- 231.06944 154.5
[M+Na-2H]- 253.05139 158.5
[M]+ 232.07617 153.9
[M]- 232.07727 153.9
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.