CID 23010

Oxiraneacetonitrile

Structural Information

Molecular Formula
C4H5NO
SMILES
C1C(O1)CC#N
InChI
InChI=1S/C4H5NO/c5-2-1-4-3-6-4/h4H,1,3H2
InChIKey
PITLRSDLRTWZGP-UHFFFAOYSA-N
Compound name
2-(oxiran-2-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

180
Patents

83.03712 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 84.044396 108.1
[M+Na]+ 106.02634 124.0
[M-H]- 82.029844 115.4
[M+NH4]+ 101.07094 126.1
[M+K]+ 122.00028 121.5
[M+H-H2O]+ 66.034380 99.0
[M+HCOO]- 128.03532 130.6
[M+CH3COO]- 142.05097 180.3
[M+Na-2H]- 104.01179 119.6
[M]+ 83.036571 108.7
[M]- 83.037669 108.7
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