CID 22060

2-hydroxy-3-butenenitrile

Structural Information

Molecular Formula
C4H5NO
SMILES
C=CC(C#N)O
InChI
InChI=1S/C4H5NO/c1-2-4(6)3-5/h2,4,6H,1H2
InChIKey
WKFMHXZXCCJSJK-UHFFFAOYSA-N
Compound name
2-hydroxybut-3-enenitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

170
Patents

83.03712 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 84.044396 114.4
[M+Na]+ 106.02634 124.0
[M-H]- 82.029844 114.6
[M+NH4]+ 101.07094 135.5
[M+K]+ 122.00028 123.4
[M+H-H2O]+ 66.034380 104.2
[M+HCOO]- 128.03532 133.6
[M+CH3COO]- 142.05097 175.8
[M+Na-2H]- 104.01179 120.8
[M]+ 83.036571 108.5
[M]- 83.037669 108.5
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