CID 4568795

3-hydroxy-3-methylbutanenitrile

Structural Information

Molecular Formula
C5H9NO
SMILES
CC(C)(CC#N)O
InChI
InChI=1S/C5H9NO/c1-5(2,7)3-4-6/h7H,3H2,1-2H3
InChIKey
CWPMDJFBWQJRGT-UHFFFAOYSA-N
Compound name
3-hydroxy-3-methylbutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

324
Patents

99.06841 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 100.07569 119.9
[M+Na]+ 122.05763 129.7
[M+NH4]+ 117.10223 124.4
[M+K]+ 138.03157 122.4
[M-H]- 98.061134 111.8
[M+Na-2H]- 120.04308 121.8
[M]+ 99.067861 118.0
[M]- 99.068959 118.0
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