CID 17377

3-hydroxy-2-methylpropanenitrile

Structural Information

Molecular Formula
C4H7NO
SMILES
CC(CO)C#N
InChI
InChI=1S/C4H7NO/c1-4(2-5)3-6/h4,6H,3H2,1H3
InChIKey
COZQDNPLORIALF-UHFFFAOYSA-N
Compound name
3-hydroxy-2-methylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

927
Patents

85.052765 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 86.060041 115.7
[M+Na]+ 108.04198 125.7
[M+NH4]+ 103.08659 120.5
[M+K]+ 124.01592 118.2
[M-H]- 84.045489 108.1
[M+Na-2H]- 106.02743 117.7
[M]+ 85.052216 113.9
[M]- 85.053314 113.9
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