CID 76527

3-allyloxypropionitrile

Structural Information

Molecular Formula
C6H9NO
SMILES
C=CCOCCC#N
InChI
InChI=1S/C6H9NO/c1-2-5-8-6-3-4-7/h2H,1,3,5-6H2
InChIKey
IXXSWIVBWMKRHZ-UHFFFAOYSA-N
Compound name
3-prop-2-enoxypropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

81
Patents

111.06841 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.075686 119.2
[M+Na]+ 134.057628 128.6
[M-H]- 110.061134 120.2
[M+NH4]+ 129.102233 140.0
[M+K]+ 150.031568 128.0
[M+H-H2O]+ 94.065670 108.4
[M+HCOO]- 156.066611 140.1
[M+CH3COO]- 170.082261 183.0
[M+Na-2H]- 132.043076 126.5
[M]+ 111.06786142 116.3
[M]- 111.06895858 116.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe