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

72
Patents

99.06841 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 100.07569 115.4
[M+Na]+ 122.05763 124.9
[M-H]- 98.061134 116.5
[M+NH4]+ 117.10223 136.7
[M+K]+ 138.03157 125.1
[M+H-H2O]+ 82.065670 104.7
[M+HCOO]- 144.06661 136.4
[M+CH3COO]- 158.08226 181.2
[M+Na-2H]- 120.04308 123.2
[M]+ 99.067861 112.8
[M]- 99.068959 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