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

410
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 120.7
[M+Na]+ 122.057628 130.1
[M-H]- 98.061134 120.9
[M+NH4]+ 117.102233 141.4
[M+K]+ 138.031568 130.0
[M+H-H2O]+ 82.065670 110.8
[M+HCOO]- 144.066611 138.9
[M+CH3COO]- 158.082261 178.9
[M+Na-2H]- 120.043076 128.1
[M]+ 99.06786142 115.8
[M]- 99.06895858 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