CID 79123325

3-(hydroxymethyl)oxolane-3-carbonitrile

Structural Information

Molecular Formula
C6H9NO2
SMILES
C1COCC1(CO)C#N
InChI
InChI=1S/C6H9NO2/c7-3-6(4-8)1-2-9-5-6/h8H,1-2,4-5H2
InChIKey
HGOJBWWYIBUZOK-UHFFFAOYSA-N
Compound name
3-(hydroxymethyl)oxolane-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

127.06333 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.070606 122.3
[M+Na]+ 150.052548 132.1
[M-H]- 126.056054 125.0
[M+NH4]+ 145.097153 143.8
[M+K]+ 166.026488 130.5
[M+H-H2O]+ 110.060590 111.7
[M+HCOO]- 172.061531 140.6
[M+CH3COO]- 186.077181 179.1
[M+Na-2H]- 148.037996 129.7
[M]+ 127.06278142 116.3
[M]- 127.06387858 116.3
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