CID 17899238

1824433-84-2

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

316
Patents

127.06333 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.07061 118.9
[M+Na]+ 150.05255 127.1
[M-H]- 126.05605 122.7
[M+NH4]+ 145.09715 136.3
[M+K]+ 166.02649 128.0
[M+H-H2O]+ 110.06059 107.0
[M+HCOO]- 172.06153 135.8
[M+CH3COO]- 186.07718 182.2
[M+Na-2H]- 148.03800 127.8
[M]+ 127.06278 112.9
[M]- 127.06388 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