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]+ 168.080776 137.5
[M+Na]+ 190.062718 149.5
[M-H]- 166.066224 141.8
[M+NH4]+ 185.107323 157.4
[M+K]+ 206.036658 143.6
[M+H-H2O]+ 150.070760 125.6
[M+HCOO]- 212.071701 157.4
[M+CH3COO]- 226.087351 150.3
[M+Na-2H]- 188.048166 145.1
[M]+ 167.07295142 132.9
[M]- 167.07404858 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

literature stripe

Patent stripe

patents stripe