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]+ 231.14918 152.1
[M+Na]+ 253.13112 158.4
[M-H]- 229.13462 153.3
[M+NH4]+ 248.17572 168.9
[M+K]+ 269.10506 153.8
[M+H-H2O]+ 213.13916 144.5
[M+HCOO]- 275.14010 173.4
[M+CH3COO]- 289.15575 191.9
[M+Na-2H]- 251.11657 160.3
[M]+ 230.14135 152.3
[M]- 230.14245 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.