CID 18335911

4-hydroxy-2,2-dimethylbutanenitrile

Structural Information

Molecular Formula
C6H11NO
SMILES
CC(C)(CCO)C#N
InChI
InChI=1S/C6H11NO/c1-6(2,5-7)3-4-8/h8H,3-4H2,1-2H3
InChIKey
UWJKJTAFQCZBLA-UHFFFAOYSA-N
Compound name
4-hydroxy-2,2-dimethylbutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

113.08406 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.09134 124.7
[M+Na]+ 136.07328 133.7
[M-H]- 112.07678 124.7
[M+NH4]+ 131.11788 144.9
[M+K]+ 152.04722 133.4
[M+H-H2O]+ 96.081320 114.6
[M+HCOO]- 158.08226 142.6
[M+CH3COO]- 172.09791 181.6
[M+Na-2H]- 134.05873 131.6
[M]+ 113.08351 120.1
[M]- 113.08461 120.1
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