CID 142047

1-cyano-4-methylnaphthalene

Structural Information

Molecular Formula
C12H9N
SMILES
CC1=CC=C(C2=CC=CC=C12)C#N
InChI
InChI=1S/C12H9N/c1-9-6-7-10(8-13)12-5-3-2-4-11(9)12/h2-7H,1H3
InChIKey
XDIWTJZAYBYKHM-UHFFFAOYSA-N
Compound name
4-methylnaphthalene-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

355
Patents

167.0735 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.08078 137.5
[M+Na]+ 190.06272 149.5
[M-H]- 166.06622 141.8
[M+NH4]+ 185.10732 157.4
[M+K]+ 206.03666 143.6
[M+H-H2O]+ 150.07076 125.6
[M+HCOO]- 212.07170 157.4
[M+CH3COO]- 226.08735 150.3
[M+Na-2H]- 188.04817 145.1
[M]+ 167.07295 132.9
[M]- 167.07405 132.9
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

No patent data available for this compound.