CID 55930

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

Structural Information

Molecular Formula
C17H26N2O2
SMILES
CCCCCCOC1=C2CCCCC2=C(C(=O)N1)C(=N)C
InChI
InChI=1S/C17H26N2O2/c1-3-4-5-8-11-21-17-14-10-7-6-9-13(14)15(12(2)18)16(20)19-17/h18H,3-11H2,1-2H3,(H,19,20)
InChIKey
VQTMZHFEYUJCCN-UHFFFAOYSA-N
Compound name
4-ethanimidoyl-1-hexoxy-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.19943 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.20671 170.5
[M+Na]+ 313.18865 175.4
[M-H]- 289.19215 171.2
[M+NH4]+ 308.23325 184.9
[M+K]+ 329.16259 170.6
[M+H-H2O]+ 273.19669 162.8
[M+HCOO]- 335.19763 187.2
[M+CH3COO]- 349.21328 205.5
[M+Na-2H]- 311.17410 172.3
[M]+ 290.19888 169.0
[M]- 290.19998 169.0
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.