CID 18980923

2-propoxyacetonitrile

Structural Information

Molecular Formula
C5H9NO
SMILES
CCCOCC#N
InChI
InChI=1S/C5H9NO/c1-2-4-7-5-3-6/h2,4-5H2,1H3
InChIKey
PXWNGTUJADMZEQ-UHFFFAOYSA-N
Compound name
2-propoxyacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

87
Patents

99.06841 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 100.075686 115.4
[M+Na]+ 122.057628 124.9
[M-H]- 98.061134 116.5
[M+NH4]+ 117.102233 136.7
[M+K]+ 138.031568 125.1
[M+H-H2O]+ 82.065670 104.7
[M+HCOO]- 144.066611 136.4
[M+CH3COO]- 158.082261 181.2
[M+Na-2H]- 120.043076 123.2
[M]+ 99.06786142 112.8
[M]- 99.06895858 112.8
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