CID 74170

2,4-pentadienenitrile

Structural Information

Molecular Formula
C5H5N
SMILES
C=CC=CC#N
InChI
InChI=1S/C5H5N/c1-2-3-4-5-6/h2-4H,1H2
InChIKey
STSRVFAXSLNLLI-UHFFFAOYSA-N
Compound name
penta-2,4-dienenitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

870
Patents

79.0422 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 80.049476 113.0
[M+Na]+ 102.03142 123.1
[M-H]- 78.034924 114.3
[M+NH4]+ 97.076023 134.9
[M+K]+ 118.00536 121.8
[M+H-H2O]+ 62.039460 102.7
[M+HCOO]- 124.04040 134.1
[M+CH3COO]- 138.05605 177.1
[M+Na-2H]- 100.01687 120.7
[M]+ 79.041651 107.7
[M]- 79.042749 107.7
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