CID 302555

(6,7-dimethoxy-3,4-dihydro-isoquinolin-1-yl)-acetonitrile

Structural Information

Molecular Formula
C13H14N2O2
SMILES
COC1=C(C=C2C(=C1)CCN=C2CC#N)OC
InChI
InChI=1S/C13H14N2O2/c1-16-12-7-9-4-6-15-11(3-5-14)10(9)8-13(12)17-2/h7-8H,3-4,6H2,1-2H3
InChIKey
FIIFYAUIXKFDEZ-UHFFFAOYSA-N
Compound name
2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

12
Patents

230.10553 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.112806 148.9
[M+Na]+ 253.094748 159.8
[M-H]- 229.098254 151.4
[M+NH4]+ 248.139353 165.2
[M+K]+ 269.068688 155.3
[M+H-H2O]+ 213.102790 135.5
[M+HCOO]- 275.103731 166.3
[M+CH3COO]- 289.119381 203.5
[M+Na-2H]- 251.080196 154.8
[M]+ 230.10498142 146.6
[M]- 230.10607858 146.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe