CID 113883738

4-{[(isoquinolin-5-yl)methyl]amino}butan-1-ol

Structural Information

Molecular Formula
C14H18N2O
SMILES
C1=CC2=C(C=CN=C2)C(=C1)CNCCCCO
InChI
InChI=1S/C14H18N2O/c17-9-2-1-7-15-10-12-4-3-5-13-11-16-8-6-14(12)13/h3-6,8,11,15,17H,1-2,7,9-10H2
InChIKey
NYTLGHIBJPUMIA-UHFFFAOYSA-N
Compound name
4-(isoquinolin-5-ylmethylamino)butan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.1419 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.149176 152.1
[M+Na]+ 253.131118 158.4
[M-H]- 229.134624 153.3
[M+NH4]+ 248.175723 168.9
[M+K]+ 269.105058 153.8
[M+H-H2O]+ 213.139160 144.5
[M+HCOO]- 275.140101 173.4
[M+CH3COO]- 289.155751 191.9
[M+Na-2H]- 251.116566 160.3
[M]+ 230.14135142 152.3
[M]- 230.14244858 152.3
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.