CID 55930

3(2h)-isoquinolinone, 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]+ 291.206706 170.5
[M+Na]+ 313.188648 175.4
[M-H]- 289.192154 171.2
[M+NH4]+ 308.233253 184.9
[M+K]+ 329.162588 170.6
[M+H-H2O]+ 273.196690 162.8
[M+HCOO]- 335.197631 187.2
[M+CH3COO]- 349.213281 205.5
[M+Na-2H]- 311.174096 172.3
[M]+ 290.19888142 169.0
[M]- 290.19997858 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.