CID 13081559

3-hydroxy-2-methylbutanenitrile

Structural Information

Molecular Formula
C5H9NO
SMILES
CC(C#N)C(C)O
InChI
InChI=1S/C5H9NO/c1-4(3-6)5(2)7/h4-5,7H,1-2H3
InChIKey
ISMAITBIVCNVDT-UHFFFAOYSA-N
Compound name
3-hydroxy-2-methylbutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
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 128.5
[M-H]- 98.061134 119.9
[M+NH4]+ 117.10223 140.4
[M+K]+ 138.03157 128.7
[M+H-H2O]+ 82.065670 109.5
[M+HCOO]- 144.06661 137.7
[M+CH3COO]- 158.08226 180.2
[M+Na-2H]- 120.04308 124.6
[M]+ 99.067861 114.3
[M]- 99.068959 114.3
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