CID 55925

5,6,7,8-tetrahydro-2-hexyl-3-hydroxy-4-(1-iminoethyl)isoquinolin-1(2h)-one

Structural Information

Molecular Formula
C17H26N2O2
SMILES
CCCCCCN1C(=C2CCCCC2=C(C1=O)C(=N)C)O
InChI
InChI=1S/C17H26N2O2/c1-3-4-5-8-11-19-16(20)14-10-7-6-9-13(14)15(12(2)18)17(19)21/h18,20H,3-11H2,1-2H3
InChIKey
VQDAESSHAHBQHY-UHFFFAOYSA-N
Compound name
4-ethanimidoyl-2-hexyl-1-hydroxy-5,6,7,8-tetrahydroisoquinolin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.19943 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.206706 170.6
[M+Na]+ 313.188648 176.4
[M-H]- 289.192154 171.7
[M+NH4]+ 308.233253 185.4
[M+K]+ 329.162588 171.6
[M+H-H2O]+ 273.196690 163.2
[M+HCOO]- 335.197631 187.3
[M+CH3COO]- 349.213281 206.8
[M+Na-2H]- 311.174096 171.7
[M]+ 290.19888142 169.5
[M]- 290.19997858 169.5
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.