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]+ 291.20671 170.6
[M+Na]+ 313.18865 176.4
[M-H]- 289.19215 171.7
[M+NH4]+ 308.23325 185.4
[M+K]+ 329.16259 171.6
[M+H-H2O]+ 273.19669 163.2
[M+HCOO]- 335.19763 187.3
[M+CH3COO]- 349.21328 206.8
[M+Na-2H]- 311.17410 171.7
[M]+ 290.19888 169.5
[M]- 290.19998 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.