CID 19474

1-cyclobutene-1,2-dicarbonitrile

Structural Information

Molecular Formula
C6H4N2
SMILES
C1CC(=C1C#N)C#N
InChI
InChI=1S/C6H4N2/c7-3-5-1-2-6(5)4-8/h1-2H2
InChIKey
VMFXYPBFHHRGKQ-UHFFFAOYSA-N
Compound name
cyclobutene-1,2-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

26
Patents

104.037445 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 105.044721 127.2
[M+Na]+ 127.026663 136.1
[M-H]- 103.030169 131.6
[M+NH4]+ 122.071268 138.5
[M+K]+ 143.000603 138.6
[M+H-H2O]+ 87.034705 110.4
[M+HCOO]- 149.035646 140.4
[M+CH3COO]- 163.051296 208.1
[M+Na-2H]- 125.012111 131.8
[M]+ 104.03689642 125.3
[M]- 104.03799358 125.3
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