CID 17899238

1,4-dioxan-2-ylacetonitrile

Structural Information

Molecular Formula
C6H9NO2
SMILES
C1COC(CO1)CC#N
InChI
InChI=1S/C6H9NO2/c7-2-1-6-5-8-3-4-9-6/h6H,1,3-5H2
InChIKey
WJIDSHHHNNNBAE-UHFFFAOYSA-N
Compound name
2-(1,4-dioxan-2-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

314
Patents

127.06333 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.070606 118.9
[M+Na]+ 150.052548 127.1
[M-H]- 126.056054 122.7
[M+NH4]+ 145.097153 136.3
[M+K]+ 166.026488 128.0
[M+H-H2O]+ 110.060590 107.0
[M+HCOO]- 172.061531 135.8
[M+CH3COO]- 186.077181 182.2
[M+Na-2H]- 148.037996 127.8
[M]+ 127.06278142 112.9
[M]- 127.06387858 112.9
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