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

1124
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

literature stripe

Patent stripe

patents stripe