CID 56222

91349-97-2

Structural Information

Molecular Formula
C11H12N2
SMILES
C1CN(CC2=CC=CC=C21)CC#N
InChI
InChI=1S/C11H12N2/c12-6-8-13-7-5-10-3-1-2-4-11(10)9-13/h1-4H,5,7-9H2
InChIKey
GPKIELSFWJGBHA-UHFFFAOYSA-N
Compound name
2-(3,4-dihydro-1H-isoquinolin-2-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

30
Patents

172.10005 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.107326 136.4
[M+Na]+ 195.089268 145.8
[M-H]- 171.092774 138.3
[M+NH4]+ 190.133873 154.3
[M+K]+ 211.063208 140.5
[M+H-H2O]+ 155.097310 123.2
[M+HCOO]- 217.098251 152.8
[M+CH3COO]- 231.113901 147.6
[M+Na-2H]- 193.074716 143.6
[M]+ 172.09950142 128.9
[M]- 172.10059858 128.9
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

patents stripe