CID 13531383

3-hydroxy-2,2-dimethylpropanenitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

402
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 120.7
[M+Na]+ 122.05763 130.1
[M-H]- 98.061134 120.9
[M+NH4]+ 117.10223 141.4
[M+K]+ 138.03157 130.0
[M+H-H2O]+ 82.065670 110.8
[M+HCOO]- 144.06661 138.9
[M+CH3COO]- 158.08226 178.9
[M+Na-2H]- 120.04308 128.1
[M]+ 99.067861 115.8
[M]- 99.068959 115.8
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