CID 55927

3-isoquinolinol, 5,6,7,8-tetrahydro-1-ethoxy-4-(1-iminoethyl)-

Structural Information

Molecular Formula
C13H18N2O2
SMILES
CCOC1=C2CCCCC2=C(C(=O)N1)C(=N)C
InChI
InChI=1S/C13H18N2O2/c1-3-17-13-10-7-5-4-6-9(10)11(8(2)14)12(16)15-13/h14H,3-7H2,1-2H3,(H,15,16)
InChIKey
OYPWDSMGPRCGLZ-UHFFFAOYSA-N
Compound name
4-ethanimidoyl-1-ethoxy-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.13683 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.14411 152.3
[M+Na]+ 257.12605 159.1
[M-H]- 233.12955 153.9
[M+NH4]+ 252.17065 169.1
[M+K]+ 273.09999 155.2
[M+H-H2O]+ 217.13409 145.5
[M+HCOO]- 279.13503 170.5
[M+CH3COO]- 293.15068 193.5
[M+Na-2H]- 255.11150 156.3
[M]+ 234.13628 149.5
[M]- 234.13738 149.5
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.