CID 8596

1-naphthylacetonitrile

Structural Information

Molecular Formula
C12H9N
SMILES
C1=CC=C2C(=C1)C=CC=C2CC#N
InChI
InChI=1S/C12H9N/c13-9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8H2
InChIKey
OQRMWUNUKVUHQO-UHFFFAOYSA-N
Compound name
2-naphthalen-1-ylacetonitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1244
Patents

167.0735 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.08078 137.7
[M+Na]+ 190.06272 149.0
[M-H]- 166.06622 141.7
[M+NH4]+ 185.10732 157.3
[M+K]+ 206.03666 142.9
[M+H-H2O]+ 150.07076 125.6
[M+HCOO]- 212.07170 157.7
[M+CH3COO]- 226.08735 150.2
[M+Na-2H]- 188.04817 146.0
[M]+ 167.07295 132.8
[M]- 167.07405 132.8
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.