CID 55923

2-ethyl-3-hydroxy-4-(1-iminoethyl)-5,6,7,8-tetrahydroisoquinolin-1(2h)-one

Structural Information

Molecular Formula
C13H18N2O2
SMILES
CCN1C(=C2CCCCC2=C(C1=O)C(=N)C)O
InChI
InChI=1S/C13H18N2O2/c1-3-15-12(16)10-7-5-4-6-9(10)11(8(2)14)13(15)17/h14,16H,3-7H2,1-2H3
InChIKey
GQJKIEHMVZGBHC-UHFFFAOYSA-N
Compound name
4-ethanimidoyl-2-ethyl-1-hydroxy-5,6,7,8-tetrahydroisoquinolin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.13683 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.14411 152.3
[M+Na]+ 257.12605 160.0
[M-H]- 233.12955 154.3
[M+NH4]+ 252.17065 169.5
[M+K]+ 273.09999 156.1
[M+H-H2O]+ 217.13409 145.8
[M+HCOO]- 279.13503 170.5
[M+CH3COO]- 293.15068 194.7
[M+Na-2H]- 255.11150 155.6
[M]+ 234.13628 149.9
[M]- 234.13738 149.9
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.