CID 5365531

2,4-hexadienenitrile

Structural Information

Molecular Formula
C6H7N
SMILES
C/C=C/C=C/C#N
InChI
InChI=1S/C6H7N/c1-2-3-4-5-6-7/h2-5H,1H3/b3-2+,5-4+
InChIKey
NYKHMTWWXWMMHN-MQQKCMAXSA-N
Compound name
(2E,4E)-hexa-2,4-dienenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

93.057846 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 94.065122 117.3
[M+Na]+ 116.04706 127.2
[M-H]- 92.050570 118.5
[M+NH4]+ 111.09167 138.9
[M+K]+ 132.02100 125.5
[M+H-H2O]+ 76.055106 106.8
[M+HCOO]- 138.05605 138.1
[M+CH3COO]- 152.07170 179.2
[M+Na-2H]- 114.03251 124.5
[M]+ 93.057297 112.3
[M]- 93.058395 112.3
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