CID 55927

3(2h)-isoquinolinone, 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]+ 235.144106 152.3
[M+Na]+ 257.126048 159.1
[M-H]- 233.129554 153.9
[M+NH4]+ 252.170653 169.1
[M+K]+ 273.099988 155.2
[M+H-H2O]+ 217.134090 145.5
[M+HCOO]- 279.135031 170.5
[M+CH3COO]- 293.150681 193.5
[M+Na-2H]- 255.111496 156.3
[M]+ 234.13628142 149.5
[M]- 234.13737858 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.