CID 620661

62806-30-8

Structural Information

Molecular Formula
C18H12N2
SMILES
C1=CC=C2C(=C1)C(=C3C=CC=CC3=C2CC#N)CC#N
InChI
InChI=1S/C18H12N2/c19-11-9-17-13-5-1-2-6-14(13)18(10-12-20)16-8-4-3-7-15(16)17/h1-8H,9-10H2
InChIKey
DVOPOFKLZRECLO-UHFFFAOYSA-N
Compound name
2-[10-(cyanomethyl)anthracen-9-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

256.10004 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.107316 175.0
[M+Na]+ 279.089258 187.9
[M-H]- 255.092764 178.8
[M+NH4]+ 274.133863 187.6
[M+K]+ 295.063198 177.3
[M+H-H2O]+ 239.097300 159.6
[M+HCOO]- 301.098241 186.8
[M+CH3COO]- 315.113891 182.1
[M+Na-2H]- 277.074706 178.2
[M]+ 256.09949142 168.4
[M]- 256.10058858 168.4
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