CID 3014262

Pyrene-1-carbonitrile

Structural Information

Molecular Formula
C17H9N
SMILES
C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)C#N
InChI
InChI=1S/C17H9N/c18-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-9H
InChIKey
LLSYZMNMWXDYMT-UHFFFAOYSA-N
Compound name
pyrene-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

79
Patents

227.0735 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.08078 157.8
[M+Na]+ 250.06272 171.5
[M-H]- 226.06622 162.1
[M+NH4]+ 245.10732 177.4
[M+K]+ 266.03666 160.7
[M+H-H2O]+ 210.07076 144.7
[M+HCOO]- 272.07170 175.5
[M+CH3COO]- 286.08735 169.4
[M+Na-2H]- 248.04817 167.6
[M]+ 227.07295 155.7
[M]- 227.07405 155.7
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