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 151.2
[M+Na]+ 255.06594 160.2
[M-H]- 231.06944 155.6
[M+NH4]+ 250.11054 169.9
[M+K]+ 271.03988 154.3
[M+H-H2O]+ 215.07398 142.9
[M+HCOO]- 277.07492 166.2
[M+CH3COO]- 291.09057 163.3
[M+Na-2H]- 253.05139 155.8
[M]+ 232.07617 150.3
[M]- 232.07727 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.