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

69
Patents

111.06841 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.07569 119.2
[M+Na]+ 134.05763 128.6
[M-H]- 110.06113 120.2
[M+NH4]+ 129.10223 140.0
[M+K]+ 150.03157 128.0
[M+H-H2O]+ 94.065670 108.4
[M+HCOO]- 156.06661 140.1
[M+CH3COO]- 170.08226 183.0
[M+Na-2H]- 132.04308 126.5
[M]+ 111.06786 116.3
[M]- 111.06896 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