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]+ 233.083996 151.2
[M+Na]+ 255.065938 160.2
[M-H]- 231.069444 155.6
[M+NH4]+ 250.110543 169.9
[M+K]+ 271.039878 154.3
[M+H-H2O]+ 215.073980 142.9
[M+HCOO]- 277.074921 166.2
[M+CH3COO]- 291.090571 163.3
[M+Na-2H]- 253.051386 155.8
[M]+ 232.07617142 150.3
[M]- 232.07726858 150.3
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.