CID 637930

Fumaronitrile

Structural Information

Molecular Formula
C4H2N2
SMILES
C(=C/C#N)\C#N
InChI
InChI=1S/C4H2N2/c5-3-1-2-4-6/h1-2H/b2-1+
InChIKey
KYPOHTVBFVELTG-OWOJBTEDSA-N
Compound name
(E)-but-2-enedinitrile
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

21
References

12330
Patents

78.0218 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 79.029076 129.0
[M+Na]+ 101.01102 138.9
[M-H]- 77.014524 131.7
[M+NH4]+ 96.055623 145.1
[M+K]+ 116.98496 137.9
[M+H-H2O]+ 61.019060 115.4
[M+HCOO]- 123.02000 142.8
[M+CH3COO]- 137.03565 201.9
[M+Na-2H]- 98.996466 133.9
[M]+ 78.021251 121.1
[M]- 78.022349 121.1
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