CID 13915

Bicyclo[2.2.2]oct-5-ene-2,2,3,3-tetracarbonitrile

Structural Information

Molecular Formula
C12H8N4
SMILES
C1CC2C=CC1C(C2(C#N)C#N)(C#N)C#N
InChI
InChI=1S/C12H8N4/c13-5-11(6-14)9-1-2-10(4-3-9)12(11,7-15)8-16/h1-2,9-10H,3-4H2
InChIKey
GFDRDNGZQZLSRI-UHFFFAOYSA-N
Compound name
bicyclo[2.2.2]oct-5-ene-2,2,3,3-tetracarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.07489 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.08217 165.5
[M+Na]+ 231.06411 172.6
[M-H]- 207.06761 169.4
[M+NH4]+ 226.10871 171.4
[M+K]+ 247.03805 164.7
[M+H-H2O]+ 191.07215 159.0
[M+HCOO]- 253.07309 166.1
[M+CH3COO]- 267.08874 166.6
[M+Na-2H]- 229.04956 164.7
[M]+ 208.07434 161.3
[M]- 208.07544 161.3
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