CID 487622

1-pentyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol

Structural Information

Molecular Formula
C14H21NO2
SMILES
CCCCCC1C2=CC(=C(C=C2CCN1)O)O
InChI
InChI=1S/C14H21NO2/c1-2-3-4-5-12-11-9-14(17)13(16)8-10(11)6-7-15-12/h8-9,12,15-17H,2-7H2,1H3
InChIKey
QHZOJFQGJSPDLN-UHFFFAOYSA-N
Compound name
1-pentyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

235.15723 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.164506 156.2
[M+Na]+ 258.146448 162.3
[M-H]- 234.149954 154.7
[M+NH4]+ 253.191053 172.1
[M+K]+ 274.120388 157.1
[M+H-H2O]+ 218.154490 149.9
[M+HCOO]- 280.155431 170.6
[M+CH3COO]- 294.171081 187.1
[M+Na-2H]- 256.131896 159.5
[M]+ 235.15668142 152.8
[M]- 235.15777858 152.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe