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

52
Patents

99.06841 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 100.075686 119.9
[M+Na]+ 122.057628 128.5
[M-H]- 98.061134 119.9
[M+NH4]+ 117.102233 140.4
[M+K]+ 138.031568 128.7
[M+H-H2O]+ 82.065670 109.5
[M+HCOO]- 144.066611 137.7
[M+CH3COO]- 158.082261 180.2
[M+Na-2H]- 120.043076 124.6
[M]+ 99.06786142 114.3
[M]- 99.06895858 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